(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide

C19H27N5OS — CID 7746337

IUPAC(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C19H27N5OS/c1-3-14-9-11-16(12-10-14)21-18(25)13(2)26-19-23-22-17(24(19)20)15-7-5-4-6-8-15/h9-13,15H,3-8,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyFTVKXOABWDDILN-ZDUSSCGKSA-N
MW373.53 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide

(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (PubChem CID 7746337) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
PubChem CID7746337
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C19H27N5OS/c1-3-14-9-11-16(12-10-14)21-18(25)13(2)26-19-23-22-17(24(19)20)15-7-5-4-6-8-15/h9-13,15H,3-8,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyFTVKXOABWDDILN-ZDUSSCGKSA-N
XLogP3.72
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746336
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743275
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9141857
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 9141822
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7665046
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746327
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 7743290
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 9141936
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7300150
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (CID 7746337) is (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CCCCC3)n2N)cc1.
What is the InChIKey of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The InChIKey is FTVKXOABWDDILN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-3-14-9-11-16(12-10-14)21-18(25)13(2)26-19-23-22-17(24(19)20)15-7-5-4-6-8-15/h9-13,15H,3-8,20H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide has a molecular weight of 373.53 g/mol, XLogP of 3.72, 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-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 7746337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).