1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol

C16H22ClN3O2 — CID 14328591

IUPAC1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)(CC(C)C)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-12(2)7-16(21,8-20-11-18-10-19-20)9-22-15-5-4-14(17)6-13(15)3/h4-6,10-12,21H,7-9H2,1-3H3
InChIKeyZCDUMGXHTDVLPX-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.10
Rot. Bonds7

About 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol

1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol (PubChem CID 14328591) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
PubChem CID14328591
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
SMILESCc1cc(Cl)ccc1OCC(O)(CC(C)C)Cn1cncn1
InChIInChI=1S/C16H22ClN3O2/c1-12(2)7-16(21,8-20-11-18-10-19-20)9-22-15-5-4-14(17)6-13(15)3/h4-6,10-12,21H,7-9H2,1-3H3
InChIKeyZCDUMGXHTDVLPX-UHFFFAOYSA-N
XLogP3.10
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol with MolForge

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Related Compounds

6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062
(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
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357540
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol?
The IUPAC name of 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol (CID 14328591) is 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol?
The canonical SMILES for 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol is Cc1cc(Cl)ccc1OCC(O)(CC(C)C)Cn1cncn1.
What is the InChIKey of 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol?
The InChIKey is ZCDUMGXHTDVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-12(2)7-16(21,8-20-11-18-10-19-20)9-22-15-5-4-14(17)6-13(15)3/h4-6,10-12,21H,7-9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol?
1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol has a molecular weight of 323.82 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 14328591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).