2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

C16H21N5O3S — CID 7902220

IUPAC2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C16H21N5O3S/c1-11(2)8-17-15(23)19-14(22)9-25-16-20-18-10-21(16)12-5-4-6-13(7-12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,22,23)
InChIKeyAFPVFFZBMDTIAY-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.85
Rot. Bonds7

About 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 7902220) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID7902220
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)NC(=O)NCC(C)C)c1
InChIInChI=1S/C16H21N5O3S/c1-11(2)8-17-15(23)19-14(22)9-25-16-20-18-10-21(16)12-5-4-6-13(7-12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,22,23)
InChIKeyAFPVFFZBMDTIAY-UHFFFAOYSA-N
XLogP1.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40579299
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 17454404
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 25340389
N-(2,3-dimethylphenyl)-2-[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17437938
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17425915
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 94800465
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide (CID 7902220) is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is COc1cccc(-n2cnnc2SCC(=O)NC(=O)NCC(C)C)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is AFPVFFZBMDTIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-11(2)8-17-15(23)19-14(22)9-25-16-20-18-10-21(16)12-5-4-6-13(7-12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,22,23).
What are the key properties of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 363.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 7902220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).