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

C16H22ClN3O2 — CID 175417390

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CO
InChIInChI=1S/C15H18ClN3O.CH4O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2/h4-10,14,20H,1-3H3;2H,1H3/b13-8+;
InChIKeyJZWHHHUHUTZSSN-FNXZNAJJSA-N
MW323.82 g/mol
LogP2.95
Rot. Bonds3

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

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol (PubChem CID 175417390) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 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;methanol.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
PubChem CID175417390
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
SMILESCC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CO
InChIInChI=1S/C15H18ClN3O.CH4O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2/h4-10,14,20H,1-3H3;2H,1H3/b13-8+;
InChIKeyJZWHHHUHUTZSSN-FNXZNAJJSA-N
XLogP2.95
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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;methanol?
The IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol (CID 175417390) is (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol.
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;methanol?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol is CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1.CO.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol?
The InChIKey is JZWHHHUHUTZSSN-FNXZNAJJSA-N. The full InChI is InChI=1S/C15H18ClN3O.CH4O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2/h4-10,14,20H,1-3H3;2H,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;methanol?
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol has a molecular weight of 323.82 g/mol, XLogP of 2.95, 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;methanol is sourced from PubChem (CID 175417390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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