cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol

C17H20ClN3O — CID 6546226

IUPACcis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
SMILESC[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H20ClN3O/c1-13-3-2-4-15(9-14-5-7-16(18)8-6-14)17(13,22)10-21-12-19-11-20-21/h5-9,11-13,22H,2-4,10H2,1H3/b15-9+/t13-,17-/m1/s1
InChIKeyYCVCNRICIFOLCB-TWWDRGBLSA-N
MW317.82 g/mol
LogP3.57
Rot. Bonds3

About cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol

cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol (PubChem CID 6546226) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
PubChem CID6546226
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Namecis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
SMILESC[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1
InChIInChI=1S/C17H20ClN3O/c1-13-3-2-4-15(9-14-5-7-16(18)8-6-14)17(13,22)10-21-12-19-11-20-21/h5-9,11-13,22H,2-4,10H2,1H3/b15-9+/t13-,17-/m1/s1
InChIKeyYCVCNRICIFOLCB-TWWDRGBLSA-N
XLogP3.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol
CID 19042353
5-[(4-chlorophenyl)methylidene]-2,2-diethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 54225475
2-[(4-chlorophenyl)methylidene]-5,5-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentane-1,3-diol
CID 165363600
6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 54267595
(6E)-6-[(2,4-dichlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 15186395
2-[(4-chlorophenyl)methylidene]-1-(cyclohexylmethyl)-6-[(dimethylamino)methyl]cyclohexan-1-ol
CID 69340184
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
2-[(2,4-dichlorophenyl)methyl]-5-ethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556808
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-ethenylcyclohexan-1-ol
CID 22642742
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol (CID 6546226) is cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol is C[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1.
What is the InChIKey of cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The InChIKey is YCVCNRICIFOLCB-TWWDRGBLSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-13-3-2-4-15(9-14-5-7-16(18)8-6-14)17(13,22)10-21-12-19-11-20-21/h5-9,11-13,22H,2-4,10H2,1H3/b15-9+/t13-,17-/m1/s1.
What are the key properties of cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol has a molecular weight of 317.82 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 6546226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).