3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide

C17H13ClN4O — CID 66996968

IUPAC3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide
SMILESO=C(C=Cc1nc(-c2cccc(Cl)c2)n[nH]1)Nc1ccccc1
InChIInChI=1S/C17H13ClN4O/c18-13-6-4-5-12(11-13)17-20-15(21-22-17)9-10-16(23)19-14-7-2-1-3-8-14/h1-11H,(H,19,23)(H,20,21,22)
InChIKeySEYJUEYOXZWIQG-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.78
Rot. Bonds4

About 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide

3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide (PubChem CID 66996968) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide
PubChem CID66996968
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide
SMILESO=C(C=Cc1nc(-c2cccc(Cl)c2)n[nH]1)Nc1ccccc1
InChIInChI=1S/C17H13ClN4O/c18-13-6-4-5-12(11-13)17-20-15(21-22-17)9-10-16(23)19-14-7-2-1-3-8-14/h1-11H,(H,19,23)(H,20,21,22)
InChIKeySEYJUEYOXZWIQG-UHFFFAOYSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
N-(3-chlorophenyl)-3-(1H-indazol-6-yl)prop-2-enamide
CID 174050809
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
(E)-3-(2,4-dichlorophenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751443
(E)-N-(4-amino-2-phenylquinolin-6-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 10216141
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]pyridine;2,2,2-trifluoroacetic acid
CID 56587866
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334
[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600353
tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
CID 66996904

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide?
The IUPAC name of 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide (CID 66996968) is 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide is O=C(C=Cc1nc(-c2cccc(Cl)c2)n[nH]1)Nc1ccccc1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide?
The InChIKey is SEYJUEYOXZWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-13-6-4-5-12(11-13)17-20-15(21-22-17)9-10-16(23)19-14-7-2-1-3-8-14/h1-11H,(H,19,23)(H,20,21,22).
What are the key properties of 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide?
3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide has a molecular weight of 324.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 66996968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).