N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C24H25N5OS — CID 112782143

IUPACN-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H25N5OS/c1-4-15-29-22(20-11-8-10-18(2)17-20)26-27-24(29)31-19(3)23(30)28(16-9-14-25)21-12-6-5-7-13-21/h4-8,10-13,17,19H,1,9,15-16H2,2-3H3
InChIKeyZMDRLINCQZDASH-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.87
Rot. Bonds9

About N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 112782143) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID112782143
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESC=CCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C24H25N5OS/c1-4-15-29-22(20-11-8-10-18(2)17-20)26-27-24(29)31-19(3)23(30)28(16-9-14-25)21-12-6-5-7-13-21/h4-8,10-13,17,19H,1,9,15-16H2,2-3H3
InChIKeyZMDRLINCQZDASH-UHFFFAOYSA-N
XLogP4.87
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7826452
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42970718
(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40740680
(2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168823
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
(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-(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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 112782143) is N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is C=CCn1c(SC(C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is ZMDRLINCQZDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-4-15-29-22(20-11-8-10-18(2)17-20)26-27-24(29)31-19(3)23(30)28(16-9-14-25)21-12-6-5-7-13-21/h4-8,10-13,17,19H,1,9,15-16H2,2-3H3.
What are the key properties of N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 431.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 112782143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).