(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide

C13H17N5OS — CID 7743321

IUPAC(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nncn2N)c(C)c1
InChIInChI=1S/C13H17N5OS/c1-8-4-5-11(9(2)6-8)16-12(19)10(3)20-13-17-15-7-18(13)14/h4-7,10H,14H2,1-3H3,(H,16,19)/t10-/m1/s1
InChIKeyFFSPGMSDVXCFQB-SNVBAGLBSA-N
MW291.38 g/mol
LogP1.73
Rot. Bonds4

About (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide

(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 7743321) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID7743321
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2nncn2N)c(C)c1
InChIInChI=1S/C13H17N5OS/c1-8-4-5-11(9(2)6-8)16-12(19)10(3)20-13-17-15-7-18(13)14/h4-7,10H,14H2,1-3H3,(H,16,19)/t10-/m1/s1
InChIKeyFFSPGMSDVXCFQB-SNVBAGLBSA-N
XLogP1.73
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 51318277
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 18291422
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
(2S)-2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743330
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 7743336
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide (CID 7743321) is (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nncn2N)c(C)c1.
What is the InChIKey of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is FFSPGMSDVXCFQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-4-5-11(9(2)6-8)16-12(19)10(3)20-13-17-15-7-18(13)14/h4-7,10H,14H2,1-3H3,(H,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide?
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 7743321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).