1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol

C16H22ClN3O — CID 22158412

IUPAC1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCCC(C(O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C16H22ClN3O/c1-4-14(20-11-18-10-19-20)15(21)16(2,3)9-12-5-7-13(17)8-6-12/h5-8,10-11,14-15,21H,4,9H2,1-3H3
InChIKeySKHBJLBJAAJNMH-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.51
Rot. Bonds6

About 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol

1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol (PubChem CID 22158412) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
PubChem CID22158412
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCCC(C(O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C16H22ClN3O/c1-4-14(20-11-18-10-19-20)15(21)16(2,3)9-12-5-7-13(17)8-6-12/h5-8,10-11,14-15,21H,4,9H2,1-3H3
InChIKeySKHBJLBJAAJNMH-UHFFFAOYSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 12893708
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
CID 176546368
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(2,4-dichlorophenyl)-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20518330
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 24739588

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol (CID 22158412) is 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol is CCC(C(O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The InChIKey is SKHBJLBJAAJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-14(20-11-18-10-19-20)15(21)16(2,3)9-12-5-7-13(17)8-6-12/h5-8,10-11,14-15,21H,4,9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol has a molecular weight of 307.83 g/mol, XLogP of 3.51, 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-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol is sourced from PubChem (CID 22158412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).