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

C30H35Cl3N6O2 — CID 67764555

IUPAC2-(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
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1.CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17Cl2N3O.C15H18ClN3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17;1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-9,14,21H,1-3H3;4-7,9-12,20H,2-3,8H2,1H3/b13-6+;
InChIKeyAXXZXYLTQVLCSW-AWFSDRIXSA-N
MW618.01 g/mol
LogP6.86
Rot. Bonds8

About 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

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 (PubChem CID 67764555) has the molecular formula C30H35Cl3N6O2 and a molecular weight of 618.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID67764555
Molecular FormulaC30H35Cl3N6O2
Molecular Weight618.01 g/mol
Exact Mass616.19
IUPAC Name2-(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
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1.CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17Cl2N3O.C15H18ClN3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17;1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-9,14,21H,1-3H3;4-7,9-12,20H,2-3,8H2,1H3/b13-6+;
InChIKeyAXXZXYLTQVLCSW-AWFSDRIXSA-N
XLogP6.86
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.01
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
CID 71296090
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
CID 175417390
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
CID 175020113
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
CID 54287444
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10712647
3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54430493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1.CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is AXXZXYLTQVLCSW-AWFSDRIXSA-N. The full InChI is InChI=1S/C15H17Cl2N3O.C15H18ClN3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17;1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-9,14,21H,1-3H3;4-7,9-12,20H,2-3,8H2,1H3/b13-6+;.
What are the key properties of 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?
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 has a molecular weight of 618.01 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67764555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).