N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H14N4O2S — CID 2346981

IUPACN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)6-13-11(17)7-19-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyZPYHTTUHCSTSHR-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.22
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2346981) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2346981
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)6-13-11(17)7-19-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyZPYHTTUHCSTSHR-UHFFFAOYSA-N
XLogP1.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
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
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 4880723
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16282374
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2343293
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2352798

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2346981) is N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc(CNC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is ZPYHTTUHCSTSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)6-13-11(17)7-19-12-14-8-15-16-12/h2-5,8H,6-7H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 278.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2346981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).