2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C14H18N6O2S — CID 2425593

IUPAC2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C14H18N6O2S/c1-9-3-5-10(6-4-9)16-11(21)7-20(2)12(22)8-23-14-17-13(15)18-19-14/h3-6H,7-8H2,1-2H3,(H,16,21)(H3,15,17,18,19)
InChIKeyYABBGJDEIXTVNV-UHFFFAOYSA-N
MW334.41 g/mol
LogP0.88
Rot. Bonds6

About 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 2425593) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID2425593
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C14H18N6O2S/c1-9-3-5-10(6-4-9)16-11(21)7-20(2)12(22)8-23-14-17-13(15)18-19-14/h3-6H,7-8H2,1-2H3,(H,16,21)(H3,15,17,18,19)
InChIKeyYABBGJDEIXTVNV-UHFFFAOYSA-N
XLogP0.88
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2564443
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 4162755
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9467462
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 698450
N-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2241602
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2373519
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 2398938
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2476553
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 2999029

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 2425593) is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is YABBGJDEIXTVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-9-3-5-10(6-4-9)16-11(21)7-20(2)12(22)8-23-14-17-13(15)18-19-14/h3-6H,7-8H2,1-2H3,(H,16,21)(H3,15,17,18,19).
What are the key properties of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 334.41 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2425593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).