2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C13H17N5O3S — CID 2401418

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C13H17N5O3S/c1-20-9-4-3-8(5-10(9)21-2)6-15-11(19)7-22-13-16-12(14)17-18-13/h3-5H,6-7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyPNLBNWNLELQWQX-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.81
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 2401418) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID2401418
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C13H17N5O3S/c1-20-9-4-3-8(5-10(9)21-2)6-15-11(19)7-22-13-16-12(14)17-18-13/h3-5H,6-7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyPNLBNWNLELQWQX-UHFFFAOYSA-N
XLogP0.81
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2426503
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452351
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 2200048
N,N'-bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236501
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2346981
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 2401418) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is PNLBNWNLELQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-20-9-4-3-8(5-10(9)21-2)6-15-11(19)7-22-13-16-12(14)17-18-13/h3-5H,6-7H2,1-2H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 323.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2401418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).