(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

C19H20N6O2S — CID 7442349

IUPAC(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-13(17(26)22-18(27)20-2)28-19-24-23-16(15-9-6-10-21-11-15)25(19)12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H2,20,22,26,27)/t13-/m0/s1
InChIKeyYKQXIHQCDJVDMR-ZDUSSCGKSA-N
MW396.48 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 7442349) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID7442349
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-13(17(26)22-18(27)20-2)28-19-24-23-16(15-9-6-10-21-11-15)25(19)12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H2,20,22,26,27)/t13-/m0/s1
InChIKeyYKQXIHQCDJVDMR-ZDUSSCGKSA-N
XLogP2.32
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide with MolForge

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Related Compounds

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 18091441
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 112785544
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3168095
(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 41071901
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55420870
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1151786
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 43014682
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7265774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 7442349) is (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is YKQXIHQCDJVDMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-13(17(26)22-18(27)20-2)28-19-24-23-16(15-9-6-10-21-11-15)25(19)12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H2,20,22,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 396.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7442349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).