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

C12H14N4OS — CID 1154379

IUPACN-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C12H14N4OS/c1-13-10(17)8-18-12-15-14-11(16(12)2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,17)
InChIKeyQQRUZULKNFHRFR-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.32
Rot. Bonds4

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

N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1154379) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1154379
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCNC(=O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C12H14N4OS/c1-13-10(17)8-18-12-15-14-11(16(12)2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,17)
InChIKeyQQRUZULKNFHRFR-UHFFFAOYSA-N
XLogP1.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1154379) is N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CNC(=O)CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QQRUZULKNFHRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-13-10(17)8-18-12-15-14-11(16(12)2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,17).
What are the key properties of N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 262.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1154379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).