1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C20H18ClN3O — CID 70481580

IUPAC1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C(=O)C(=Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1
InChIInChI=1S/C20H18ClN3O/c1-20(2,16-6-4-3-5-7-16)19(25)18(24-14-22-13-23-24)12-15-8-10-17(21)11-9-15/h3-14H,1-2H3
InChIKeyNUGHDQNWNSTDEW-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 70481580) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID70481580
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C(=O)C(=Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1
InChIInChI=1S/C20H18ClN3O/c1-20(2,16-6-4-3-5-7-16)19(25)18(24-14-22-13-23-24)12-15-8-10-17(21)11-9-15/h3-14H,1-2H3
InChIKeyNUGHDQNWNSTDEW-UHFFFAOYSA-N
XLogP4.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.48
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

1-(4-Chloro-phenyl)-4,4-dimethyl-2-[1,2,4]triazol-1-yl-pentan-3-one
CID 12925561
4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
(1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
CID 11022589
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 716472
CID 139594214
CID 139594214
(2Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1H-1,2,4-triazol-1-yl)pent-2-en-1-one
CID 914761
(Z)-1-(2,4-dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 5286127
(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 5287040
1-(2,4-Dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 3114838
1-(2-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 3748282
(2Z)-3-(4-chlorophenyl)-1-phenyl-3-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6247300
(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 6510725

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 70481580) is 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(C(=O)C(=Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is NUGHDQNWNSTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-20(2,16-6-4-3-5-7-16)19(25)18(24-14-22-13-23-24)12-15-8-10-17(21)11-9-15/h3-14H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 351.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 70481580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).