(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide

C17H12Cl2N4O — CID 53385625

IUPAC(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESO=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-4-1-3-12(9-13)17-20-11-23(22-17)8-7-16(24)21-15-6-2-5-14(19)10-15/h1-11H,(H,21,24)/b8-7+
InChIKeyRDOUAVHSGMOJNR-BQYQJAHWSA-N
MW359.22 g/mol
LogP4.36
Rot. Bonds4

About (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide

(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 53385625) has the molecular formula C17H12Cl2N4O and a molecular weight of 359.22 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID53385625
Molecular FormulaC17H12Cl2N4O
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESO=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12Cl2N4O/c18-13-4-1-3-12(9-13)17-20-11-23(22-17)8-7-16(24)21-15-6-2-5-14(19)10-15/h1-11H,(H,21,24)/b8-7+
InChIKeyRDOUAVHSGMOJNR-BQYQJAHWSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoylamino]phenyl]carbamate
CID 66996904
(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enal
CID 88906657
piperidin-4-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 123656046
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-3-enoate
CID 90194213
N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
CID 123515071
3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-phenylprop-2-enamide
CID 66996968
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
CID 174677218
5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate
CID 158156087
methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503806
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide (CID 53385625) is (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide is O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is RDOUAVHSGMOJNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12Cl2N4O/c18-13-4-1-3-12(9-13)17-20-11-23(22-17)8-7-16(24)21-15-6-2-5-14(19)10-15/h1-11H,(H,21,24)/b8-7+.
What are the key properties of (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 359.22 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 53385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).