(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide

C19H21N5OS — CID 9272970

IUPAC(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1N
InChIInChI=1S/C19H21N5OS/c1-13(26-19-23-22-14(2)24(19)20)18(25)21-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,17H,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyCOMPYQAJODXGJV-ZDUSSCGKSA-N
MW367.48 g/mol
LogP2.69
Rot. Bonds6

About (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide (PubChem CID 9272970) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
PubChem CID9272970
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1N
InChIInChI=1S/C19H21N5OS/c1-13(26-19-23-22-14(2)24(19)20)18(25)21-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,17H,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyCOMPYQAJODXGJV-ZDUSSCGKSA-N
XLogP2.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 41259170
N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2944407
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 9273060
(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 980219
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide?
The IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide (CID 9272970) is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide is Cc1nnc(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)n1N.
What is the InChIKey of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide?
The InChIKey is COMPYQAJODXGJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13(26-19-23-22-14(2)24(19)20)18(25)21-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,17H,20H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide?
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide has a molecular weight of 367.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide is sourced from PubChem (CID 9272970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).