4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

C15H19N5O3S — CID 82569655

IUPAC4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C15H19N5O3S/c16-12-3-1-11(2-4-12)15(21)17-8-14-18-13(19-20-14)7-10-5-6-24(22,23)9-10/h1-4,10H,5-9,16H2,(H,17,21)(H,18,19,20)
InChIKeyMUCIDRKOLOPQGB-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.29
Rot. Bonds5

About 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82569655) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82569655
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C15H19N5O3S/c16-12-3-1-11(2-4-12)15(21)17-8-14-18-13(19-20-14)7-10-5-6-24(22,23)9-10/h1-4,10H,5-9,16H2,(H,17,21)(H,18,19,20)
InChIKeyMUCIDRKOLOPQGB-UHFFFAOYSA-N
XLogP0.29
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 82569447
4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568875
4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568859
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
CID 80554939

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82569655) is 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2nc(CC3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is MUCIDRKOLOPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c16-12-3-1-11(2-4-12)15(21)17-8-14-18-13(19-20-14)7-10-5-6-24(22,23)9-10/h1-4,10H,5-9,16H2,(H,17,21)(H,18,19,20).
What are the key properties of 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 349.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).