(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol

C17H24ClN3O2 — CID 175020113

IUPAC(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CCO
InChIInChI=1S/C15H18ClN3O.C2H6O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3/h4-10,14,20H,1-3H3;3H,2H2,1H3/b13-8+;
InChIKeyMTIKFRDSVGTTCQ-FNXZNAJJSA-N
MW337.85 g/mol
LogP3.34
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol (PubChem CID 175020113) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
PubChem CID175020113
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CCO
InChIInChI=1S/C15H18ClN3O.C2H6O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3/h4-10,14,20H,1-3H3;3H,2H2,1H3/b13-8+;
InChIKeyMTIKFRDSVGTTCQ-FNXZNAJJSA-N
XLogP3.34
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
CID 175417390
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70482524
(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
CID 11002842
(E)-1-(4-chlorophenyl)-3,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70457301
(Z)-4-ethoxy-4-methyl-1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70488486
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 67764555
1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole
CID 155665922
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
(E)-1-phenyl-2-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 155664397
(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
CID 10982318
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol?
The IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol (CID 175020113) is (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol is CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CCO.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol?
The InChIKey is MTIKFRDSVGTTCQ-FNXZNAJJSA-N. The full InChI is InChI=1S/C15H18ClN3O.C2H6O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3/h4-10,14,20H,1-3H3;3H,2H2,1H3/b13-8+;.
What are the key properties of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol?
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol has a molecular weight of 337.85 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol is sourced from PubChem (CID 175020113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).