3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide

C17H17N7O2S — CID 39968505

IUPAC3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)c1
InChIInChI=1S/C17H17N7O2S/c1-19-16(26)12-3-2-4-13(9-12)21-14(25)10-27-17-23-22-15(24(17)18)11-5-7-20-8-6-11/h2-9H,10,18H2,1H3,(H,19,26)(H,21,25)
InChIKeyWXRWPEBVKKAJFW-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.14
Rot. Bonds6

About 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide

3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide (PubChem CID 39968505) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
PubChem CID39968505
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)c1
InChIInChI=1S/C17H17N7O2S/c1-19-16(26)12-3-2-4-13(9-12)21-14(25)10-27-17-23-22-15(24(17)18)11-5-7-20-8-6-11/h2-9H,10,18H2,1H3,(H,19,26)(H,21,25)
InChIKeyWXRWPEBVKKAJFW-UHFFFAOYSA-N
XLogP1.14
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7369444
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 1051724
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 78762944
N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9362831
3-[[2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 46606609
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
3-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8793113
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 29338121

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide (CID 39968505) is 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2N)c1.
What is the InChIKey of 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is WXRWPEBVKKAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-19-16(26)12-3-2-4-13(9-12)21-14(25)10-27-17-23-22-15(24(17)18)11-5-7-20-8-6-11/h2-9H,10,18H2,1H3,(H,19,26)(H,21,25).
What are the key properties of 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide?
3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 383.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 39968505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).