(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide

C28H27ClN4OS — CID 42746209

IUPAC(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)/C=C/c3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C28H27ClN4OS/c1-19-8-7-11-23(16-19)18-35-28-32-31-27(33(28)25-17-24(29)14-12-20(25)2)21(3)30-26(34)15-13-22-9-5-4-6-10-22/h4-17,21H,18H2,1-3H3,(H,30,34)/b15-13+
InChIKeyHXYLVXQCJPDZHC-FYWRMAATSA-N
MW503.07 g/mol
LogP6.72
Rot. Bonds8

About (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 42746209) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID42746209
Molecular FormulaC28H27ClN4OS
Molecular Weight503.07 g/mol
Exact Mass502.16
IUPAC Name(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1cccc(CSc2nnc(C(C)NC(=O)/C=C/c3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C28H27ClN4OS/c1-19-8-7-11-23(16-19)18-35-28-32-31-27(33(28)25-17-24(29)14-12-20(25)2)21(3)30-26(34)15-13-22-9-5-4-6-10-22/h4-17,21H,18H2,1-3H3,(H,30,34)/b15-13+
InChIKeyHXYLVXQCJPDZHC-FYWRMAATSA-N
XLogP6.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 42746180
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,3-dimethylbutanamide
CID 42746189
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
3-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
CID 42746191
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,4-dimethylphenyl)urea
CID 3574995
N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
CID 3328912
1-tert-butyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3273537
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-chloro-2-phenylacetamide
CID 4241202
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(4-ethoxyphenyl)urea
CID 4556770
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 42746767

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide (CID 42746209) is (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide is Cc1cccc(CSc2nnc(C(C)NC(=O)/C=C/c3ccccc3)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is HXYLVXQCJPDZHC-FYWRMAATSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-19-8-7-11-23(16-19)18-35-28-32-31-27(33(28)25-17-24(29)14-12-20(25)2)21(3)30-26(34)15-13-22-9-5-4-6-10-22/h4-17,21H,18H2,1-3H3,(H,30,34)/b15-13+.
What are the key properties of (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 503.07 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42746209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).