5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol

C16H22ClN3O — CID 18999470

IUPAC5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCC(CC(O)(n1cncn1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O/c1-12(13-5-7-14(17)8-6-13)9-16(21,15(2,3)4)20-11-18-10-19-20/h5-8,10-12,21H,9H2,1-4H3
InChIKeyMSWJNFXEBQUGHQ-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.82
Rot. Bonds4

About 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol

5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol (PubChem CID 18999470) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol
PubChem CID18999470
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCC(CC(O)(n1cncn1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O/c1-12(13-5-7-14(17)8-6-13)9-16(21,15(2,3)4)20-11-18-10-19-20/h5-8,10-12,21H,9H2,1-4H3
InChIKeyMSWJNFXEBQUGHQ-UHFFFAOYSA-N
XLogP3.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbut-1-enyl]-1,2,4-triazole
CID 67727006
2-methyl-1-(4-propan-2-ylphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 3686146
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800
1-(4-chlorophenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 159150724
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
(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
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14620416
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
2-[3-[1-(4-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol
CID 67857057

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol?
The IUPAC name of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol (CID 18999470) is 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol.
What is the SMILES notation for 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol?
The canonical SMILES for 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol is CC(CC(O)(n1cncn1)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol?
The InChIKey is MSWJNFXEBQUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-12(13-5-7-14(17)8-6-13)9-16(21,15(2,3)4)20-11-18-10-19-20/h5-8,10-12,21H,9H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol?
5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol has a molecular weight of 307.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)hexan-3-ol is sourced from PubChem (CID 18999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).