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

C12H15N5O2S — CID 2339494

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H15N5O2S/c1-19-9-4-2-8(3-5-9)6-14-10(18)7-20-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyWOOZOEAYDPCCAE-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.80
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 2339494) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID2339494
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C12H15N5O2S/c1-19-9-4-2-8(3-5-9)6-14-10(18)7-20-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyWOOZOEAYDPCCAE-UHFFFAOYSA-N
XLogP0.80
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55468156
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3374727
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9019438
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42408786
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 30307528
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 2339494) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WOOZOEAYDPCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-19-9-4-2-8(3-5-9)6-14-10(18)7-20-12-15-11(13)16-17-12/h2-5H,6-7H2,1H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 293.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2339494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).