(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol

C16H20ClN3O — CID 19994976

IUPAC(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)(/C=C/c1ccccc1Cl)Cn1cncn1
InChIInChI=1S/C16H20ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-6-4-5-7-14(13)17/h4-9,11-12,21H,10H2,1-3H3/b9-8+
InChIKeyXMDZCZYJAGUNAE-CMDGGOBGSA-N
MW305.81 g/mol
LogP3.42
Rot. Bonds4

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

(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol (PubChem CID 19994976) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
PubChem CID19994976
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)(/C=C/c1ccccc1Cl)Cn1cncn1
InChIInChI=1S/C16H20ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-6-4-5-7-14(13)17/h4-9,11-12,21H,10H2,1-3H3/b9-8+
InChIKeyXMDZCZYJAGUNAE-CMDGGOBGSA-N
XLogP3.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
CID 13364764
2-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 71322817
(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
CID 11287323
1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879733
1-(2-chlorophenyl)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782950
1-(2-chlorophenyl)-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 163284355
1-[(Z)-3-(2-chlorophenyl)-2-(4-chlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 15055164
1-(2-chlorophenyl)-2-(1-methylcyclohexyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19811975
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
1-[(Z)-3-(2-chlorophenyl)-2-(4-fluorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10870725
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The IUPAC name of (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol (CID 19994976) is (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The canonical SMILES for (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol is CC(C)(C)C(O)(/C=C/c1ccccc1Cl)Cn1cncn1.
What is the InChIKey of (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
The InChIKey is XMDZCZYJAGUNAE-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-6-4-5-7-14(13)17/h4-9,11-12,21H,10H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol?
(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol has a molecular weight of 305.81 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol is sourced from PubChem (CID 19994976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).