(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

C15H17N5OS — CID 7866721

IUPAC(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C15H17N5OS/c1-12(22-15-18-17-11-19(15)2)14(21)20(10-6-9-16)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10H2,1-2H3/t12-/m0/s1
InChIKeyIWFWHRAZIQEJOI-LBPRGKRZSA-N
MW315.40 g/mol
LogP2.24
Rot. Bonds6

About (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide

(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 7866721) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID7866721
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESC[C@H](Sc1nncn1C)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C15H17N5OS/c1-12(22-15-18-17-11-19(15)2)14(21)20(10-6-9-16)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10H2,1-2H3/t12-/m0/s1
InChIKeyIWFWHRAZIQEJOI-LBPRGKRZSA-N
XLogP2.24
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827143
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
N-(2-cyanoethyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 51280345
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 7866721) is (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is C[C@H](Sc1nncn1C)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is IWFWHRAZIQEJOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-12(22-15-18-17-11-19(15)2)14(21)20(10-6-9-16)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 315.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 7866721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).