(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C18H13Cl2N3O2 — CID 7218890

IUPAC(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8-
InChIKeyJDSNHAKLXJLVQN-IUXPMGMMSA-N
MW374.23 g/mol
LogP4.47
Rot. Bonds5

About (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 7218890) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID7218890
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8-
InChIKeyJDSNHAKLXJLVQN-IUXPMGMMSA-N
XLogP4.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141189353
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
CID 11531699
CID 11531699
1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 54275673
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 15396688
1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
2-[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl]-4-methoxybenzoic acid
CID 175059906
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
CID 23625915
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
CID 139894512

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 7218890) is (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is COc1ccc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1.
What is the InChIKey of (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is JDSNHAKLXJLVQN-IUXPMGMMSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-25-14-5-2-12(3-6-14)8-17(23-11-21-10-22-23)18(24)15-7-4-13(19)9-16(15)20/h2-11H,1H3/b17-8-.
What are the key properties of (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 374.23 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7218890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).