2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide

C18H15ClN6OS — CID 78456043

IUPAC2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15ClN6OS/c1-11(17(26)22-15-4-2-3-12(9-15)10-20)27-18-24-23-16(25(18)21)13-5-7-14(19)8-6-13/h2-9,11H,21H2,1H3,(H,22,26)
InChIKeyPPNKOGUVCWHBAX-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.30
Rot. Bonds5

About 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 78456043) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID78456043
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15ClN6OS/c1-11(17(26)22-15-4-2-3-12(9-15)10-20)27-18-24-23-16(25(18)21)13-5-7-14(19)8-6-13/h2-9,11H,21H2,1H3,(H,22,26)
InChIKeyPPNKOGUVCWHBAX-UHFFFAOYSA-N
XLogP3.30
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 9274086
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7845394
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7814206
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7769905
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7961899
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (CID 78456043) is 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is PPNKOGUVCWHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-11(17(26)22-15-4-2-3-12(9-15)10-20)27-18-24-23-16(25(18)21)13-5-7-14(19)8-6-13/h2-9,11H,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 398.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 78456043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).