1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol

C16H22ClN3O2 — CID 139595450

IUPAC1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
SMILESCC(C)(C)C(O)(Cn1cncn1)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)14(21)8-12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
InChIKeyIRDRELWMVRYDCP-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.31
Rot. Bonds5

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol (PubChem CID 139595450) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
PubChem CID139595450
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
SMILESCC(C)(C)C(O)(Cn1cncn1)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)14(21)8-12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
InChIKeyIRDRELWMVRYDCP-UHFFFAOYSA-N
XLogP2.31
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cyproconazole
CID 86132
Tebuconazole
CID 86102
Hexaconazole
CID 66461
alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanol
CID 119361
Paclobutrazol
CID 73671
Metconazole
CID 86210
Triticonazole
CID 6537961
Ipconazole
CID 86211
Diclobutrazol
CID 53309
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
CID 158076
(5Z)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
CID 6436449
1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-
CID 616765

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol?
The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol (CID 139595450) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol is CC(C)(C)C(O)(Cn1cncn1)C(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol?
The InChIKey is IRDRELWMVRYDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)14(21)8-12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol?
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol has a molecular weight of 323.82 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol is sourced from PubChem (CID 139595450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).