1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C17H24ClN3O — CID 14620416

IUPAC1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)C(O)(Cn1cncn1)C(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O/c1-13(2)17(22,10-21-12-19-11-20-21)16(3,4)9-14-5-7-15(18)8-6-14/h5-8,11-13,22H,9-10H2,1-4H3
InChIKeyJHCASGGRSJSDOL-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.59
Rot. Bonds6

About 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 14620416) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
PubChem CID14620416
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCC(C)C(O)(Cn1cncn1)C(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O/c1-13(2)17(22,10-21-12-19-11-20-21)16(3,4)9-14-5-7-15(18)8-6-14/h5-8,11-13,22H,9-10H2,1-4H3
InChIKeyJHCASGGRSJSDOL-UHFFFAOYSA-N
XLogP3.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(4-chlorophenyl)-2-(4-phenylphenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 22905746
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 14620416) is 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is CC(C)C(O)(Cn1cncn1)C(C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The InChIKey is JHCASGGRSJSDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-13(2)17(22,10-21-12-19-11-20-21)16(3,4)9-14-5-7-15(18)8-6-14/h5-8,11-13,22H,9-10H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 321.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 14620416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).