(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol

C18H22ClN3O — CID 19042353

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol
SMILESCC1CCCC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1
InChIInChI=1S/C18H22ClN3O/c1-14-4-2-3-5-16(10-15-6-8-17(19)9-7-15)18(14,23)11-22-13-20-12-21-22/h6-10,12-14,23H,2-5,11H2,1H3/b16-10-
InChIKeySXCJNCUTAJWGPZ-YBEGLDIGSA-N
MW331.85 g/mol
LogP3.96
Rot. Bonds3

About (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol

(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol (PubChem CID 19042353) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol
PubChem CID19042353
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol
SMILESCC1CCCC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1
InChIInChI=1S/C18H22ClN3O/c1-14-4-2-3-5-16(10-15-6-8-17(19)9-7-15)18(14,23)11-22-13-20-12-21-22/h6-10,12-14,23H,2-5,11H2,1H3/b16-10-
InChIKeySXCJNCUTAJWGPZ-YBEGLDIGSA-N
XLogP3.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2E,6R)-2-[(4-chlorophenyl)methylidene]-6-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
CID 6546226
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
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
2-[(4-chlorophenyl)methylidene]-1-(cyclohexylmethyl)-6-[(dimethylamino)methyl]cyclohexan-1-ol
CID 69340184
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
(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
trans-(1S,2R)-1-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 101127194
(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
CID 22642935
2-[(2,4-dichlorophenyl)methyl]-5-ethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556808

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol (CID 19042353) is (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol is CC1CCCC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol?
The InChIKey is SXCJNCUTAJWGPZ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-14-4-2-3-5-16(10-15-6-8-17(19)9-7-15)18(14,23)11-22-13-20-12-21-22/h6-10,12-14,23H,2-5,11H2,1H3/b16-10-.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol?
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol has a molecular weight of 331.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-1-(1,2,4-triazol-1-ylmethyl)cycloheptan-1-ol is sourced from PubChem (CID 19042353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).