(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one

C18H13Cl2N3O — CID 46198191

IUPAC(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccccc2)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2N3O/c1-12-18(17(24)10-7-13-5-3-2-4-6-13)21-22-23(12)16-11-14(19)8-9-15(16)20/h2-11H,1H3/b10-7+
InChIKeyYTLDWDXDDZFJBZ-JXMROGBWSA-N
MW358.23 g/mol
LogP4.78
Rot. Bonds4

About (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one

(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 46198191) has the molecular formula C18H13Cl2N3O and a molecular weight of 358.23 g/mol. Its IUPAC name is (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
PubChem CID46198191
Molecular FormulaC18H13Cl2N3O
Molecular Weight358.23 g/mol
Exact Mass357.04
IUPAC Name(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccccc2)nnn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13Cl2N3O/c1-12-18(17(24)10-7-13-5-3-2-4-6-13)21-22-23(12)16-11-14(19)8-9-15(16)20/h2-11H,1H3/b10-7+
InChIKeyYTLDWDXDDZFJBZ-JXMROGBWSA-N
XLogP4.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 49311840
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051728
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051727
1-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 28811222
[1-(7-chloro-2-methylquinolin-4-yl)-5-methyltriazol-4-yl]-phenylmethanone
CID 10338717
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
CID 156633641
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one (CID 46198191) is (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccccc2)nnn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YTLDWDXDDZFJBZ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13Cl2N3O/c1-12-18(17(24)10-7-13-5-3-2-4-6-13)21-22-23(12)16-11-14(19)8-9-15(16)20/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 358.23 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 46198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).