3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

C17H12Cl2N6S — CID 2813626

IUPAC3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1c(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)cnn1-c1ccccc1
InChIInChI=1S/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26)
InChIKeyFABDHZNNMSHHSK-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.67
Rot. Bonds3

About 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2813626) has the molecular formula C17H12Cl2N6S and a molecular weight of 403.30 g/mol. Its IUPAC name is 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2813626
Molecular FormulaC17H12Cl2N6S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1c(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)cnn1-c1ccccc1
InChIInChI=1S/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26)
InChIKeyFABDHZNNMSHHSK-UHFFFAOYSA-N
XLogP4.67
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-pyrazole-4-carbonitrile, 5-amino-1-(2,4-dichlorophenyl)-
CID 173645
4-allyl-5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2813625
5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848885
10-Phenyl-7-propyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione
CID 155527835
Brn 4877321
CID 3072255
1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
CID 2806191
1-(4-chlorophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)pyrazol-5-amine
CID 83813873
1-(4-Chlorophenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazol-5-amine
CID 119026326
1-(3,5-Dichlorophenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazol-5-amine
CID 155519819
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135460932
1-(2,4-Dichlorophenyl)-3-(4-imino-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)thiourea
CID 2814572
5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-4-benzyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816494

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 2813626) is 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is Nc1c(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2Cl)cnn1-c1ccccc1.
What is the InChIKey of 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FABDHZNNMSHHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6S/c18-10-6-7-14(13(19)8-10)24-16(22-23-17(24)26)12-9-21-25(15(12)20)11-4-2-1-3-5-11/h1-9H,20H2,(H,23,26).
What are the key properties of 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 403.30 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-phenylpyrazol-4-yl)-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2813626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).