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

C18H22N6OS — CID 2565156

IUPAC(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H22N6OS/c1-13(16(25)21-18(12-19)10-6-3-7-11-18)26-17-23-22-15(24(17)20)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-11,20H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyYMBCJPREHXVTOD-ZDUSSCGKSA-N
MW370.48 g/mol
LogP2.48
Rot. Bonds5

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

(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 2565156) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID2565156
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H22N6OS/c1-13(16(25)21-18(12-19)10-6-3-7-11-18)26-17-23-22-15(24(17)20)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-11,20H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyYMBCJPREHXVTOD-ZDUSSCGKSA-N
XLogP2.48
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 4819558
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509565
N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532258
N-(1-cyanocyclohexyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4881139
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 2565156) is (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide is C[C@H](Sc1nnc(-c2ccccc2)n1N)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is YMBCJPREHXVTOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-13(16(25)21-18(12-19)10-6-3-7-11-18)26-17-23-22-15(24(17)20)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-11,20H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 370.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 2565156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).