1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol

C15H18ClN3O — CID 90643471

IUPAC1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol
SMILESCc1ccc(-n2cc(C3(O)CCCCC3)nn2)c(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-11-5-6-13(12(16)9-11)19-10-14(17-18-19)15(20)7-3-2-4-8-15/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyQXFWWDWTHMAGIM-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.38
Rot. Bonds2

About 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol

1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol (PubChem CID 90643471) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol
PubChem CID90643471
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol
SMILESCc1ccc(-n2cc(C3(O)CCCCC3)nn2)c(Cl)c1
InChIInChI=1S/C15H18ClN3O/c1-11-5-6-13(12(16)9-11)19-10-14(17-18-19)15(20)7-3-2-4-8-15/h5-6,9-10,20H,2-4,7-8H2,1H3
InChIKeyQXFWWDWTHMAGIM-UHFFFAOYSA-N
XLogP3.38
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol?
The IUPAC name of 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol (CID 90643471) is 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol is Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)c(Cl)c1.
What is the InChIKey of 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol?
The InChIKey is QXFWWDWTHMAGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11-5-6-13(12(16)9-11)19-10-14(17-18-19)15(20)7-3-2-4-8-15/h5-6,9-10,20H,2-4,7-8H2,1H3.
What are the key properties of 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol?
1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol has a molecular weight of 291.78 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-methylphenyl)triazol-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 90643471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).