6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline

C97H108N34O6S3 — CID 158040565

IUPAC6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCCc1cnc[nH]1.Nc1ccc(-c2csnn2)cc1.Nc1ccc(-n2cccn2)cc1.Nc1ccc(-n2cncn2)cc1.Nc1ccc2[nH]c(=O)oc2c1.Nc1ccc2[nH]c(=O)sc2c1.Nc1ccc2[nH]c(=S)oc2c1.Nc1ccc2[nH]nc(N)c2c1.Nc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C10H11N3O.C9H9N3.C8H8N4.C8H7N3S.C8H8N2O.C7H8N4.C7H6N2O2.2C7H6N2OS.3C7H10N2.C5H9N3/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;10-8-2-4-9(5-3-8)12-7-1-6-11-12;9-7-1-3-8(4-2-7)12-6-10-5-11-12;9-7-3-1-6(2-4-7)8-5-12-11-10-8;9-6-1-2-7-5(3-6)4-8(11)10-7;8-4-1-2-6-5(3-4)7(9)11-10-6;2*8-4-1-2-5-6(3-4)11-7(10)9-5;8-4-1-2-5-6(3-4)10-7(11)9-5;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;6-2-1-5-3-7-4-8-5/h2-5H,6,11H2,1H3;1-7H,10H2;1-6H,9H2;1-5H,9H2;1-3H,4,9H2,(H,10,11);1-3H,8H2,(H3,9,10,11);2*1-3H,8H2,(H,9,10);1-3H,8H2,(H,9,11);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;3-4H,1-2,6H2,(H,7,8)
InChIKeyFIHMJFBUOXUFKO-UHFFFAOYSA-N
MW1942.36 g/mol
LogP12.57
Rot. Bonds12

About 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline

6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline (PubChem CID 158040565) has the molecular formula C97H108N34O6S3 and a molecular weight of 1942.36 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline
PubChem CID158040565
Molecular FormulaC97H108N34O6S3
Molecular Weight1942.36 g/mol
Exact Mass1940.84
IUPAC Name6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCCc1cnc[nH]1.Nc1ccc(-c2csnn2)cc1.Nc1ccc(-n2cccn2)cc1.Nc1ccc(-n2cncn2)cc1.Nc1ccc2[nH]c(=O)oc2c1.Nc1ccc2[nH]c(=O)sc2c1.Nc1ccc2[nH]c(=S)oc2c1.Nc1ccc2[nH]nc(N)c2c1.Nc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C10H11N3O.C9H9N3.C8H8N4.C8H7N3S.C8H8N2O.C7H8N4.C7H6N2O2.2C7H6N2OS.3C7H10N2.C5H9N3/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;10-8-2-4-9(5-3-8)12-7-1-6-11-12;9-7-1-3-8(4-2-7)12-6-10-5-11-12;9-7-3-1-6(2-4-7)8-5-12-11-10-8;9-6-1-2-7-5(3-6)4-8(11)10-7;8-4-1-2-6-5(3-4)7(9)11-10-6;2*8-4-1-2-5-6(3-4)11-7(10)9-5;8-4-1-2-5-6(3-4)10-7(11)9-5;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;6-2-1-5-3-7-4-8-5/h2-5H,6,11H2,1H3;1-7H,10H2;1-6H,9H2;1-5H,9H2;1-3H,4,9H2,(H,10,11);1-3H,8H2,(H3,9,10,11);2*1-3H,8H2,(H,9,10);1-3H,8H2,(H,9,11);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;3-4H,1-2,6H2,(H,7,8)
InChIKeyFIHMJFBUOXUFKO-UHFFFAOYSA-N
XLogP12.57
TPSA704.18 Ų
H-Bond Donors20
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.36
LogP ≤ 512.57
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline (CID 158040565) is 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline is CC1=NN(c2ccc(N)cc2)C(=O)C1.NCCc1ccccn1.NCCc1cccnc1.NCCc1ccncc1.NCCc1cnc[nH]1.Nc1ccc(-c2csnn2)cc1.Nc1ccc(-n2cccn2)cc1.Nc1ccc(-n2cncn2)cc1.Nc1ccc2[nH]c(=O)oc2c1.Nc1ccc2[nH]c(=O)sc2c1.Nc1ccc2[nH]c(=S)oc2c1.Nc1ccc2[nH]nc(N)c2c1.Nc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is FIHMJFBUOXUFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.C9H9N3.C8H8N4.C8H7N3S.C8H8N2O.C7H8N4.C7H6N2O2.2C7H6N2OS.3C7H10N2.C5H9N3/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;10-8-2-4-9(5-3-8)12-7-1-6-11-12;9-7-1-3-8(4-2-7)12-6-10-5-11-12;9-7-3-1-6(2-4-7)8-5-12-11-10-8;9-6-1-2-7-5(3-6)4-8(11)10-7;8-4-1-2-6-5(3-4)7(9)11-10-6;2*8-4-1-2-5-6(3-4)11-7(10)9-5;8-4-1-2-5-6(3-4)10-7(11)9-5;8-4-1-7-2-5-9-6-3-7;8-4-3-7-2-1-5-9-6-7;8-5-4-7-3-1-2-6-9-7;6-2-1-5-3-7-4-8-5/h2-5H,6,11H2,1H3;1-7H,10H2;1-6H,9H2;1-5H,9H2;1-3H,4,9H2,(H,10,11);1-3H,8H2,(H3,9,10,11);2*1-3H,8H2,(H,9,10);1-3H,8H2,(H,9,11);2-3,5-6H,1,4,8H2;1-2,5-6H,3-4,8H2;1-3,6H,4-5,8H2;3-4H,1-2,6H2,(H,7,8).
What are the key properties of 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline?
6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 1942.36 g/mol, XLogP of 12.57, 12 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzothiazol-2-one;6-amino-3H-1,3-benzoxazole-2-thione;6-amino-3H-1,3-benzoxazol-2-one;5-amino-1,3-dihydroindol-2-one;2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;2-(1H-imidazol-5-yl)ethanamine;1H-indazole-3,5-diamine;4-pyrazol-1-ylaniline;2-pyridin-2-ylethanamine;2-pyridin-3-ylethanamine;2-pyridin-4-ylethanamine;4-(thiadiazol-4-yl)aniline;4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 158040565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).