1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C15H20ClN3O2 — CID 22163228

IUPAC1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(COc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-21-12-6-4-11(16)5-7-12/h4-7,9-10,13-14,20H,8H2,1-3H3
InChIKeyUJTPAFBVRZEIHD-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 22163228) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID22163228
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)C(O)C(COc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H20ClN3O2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-21-12-6-4-11(16)5-7-12/h4-7,9-10,13-14,20H,8H2,1-3H3
InChIKeyUJTPAFBVRZEIHD-UHFFFAOYSA-N
XLogP2.96
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 22158412
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67212815
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 12893708
(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
CID 46179311
7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 45137619
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 22163228) is 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)(C)C(O)C(COc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is UJTPAFBVRZEIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-21-12-6-4-11(16)5-7-12/h4-7,9-10,13-14,20H,8H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 309.80 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 22163228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).