5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile

C19H17ClN4O2 — CID 90189051

IUPAC5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
SMILESCOC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C19H17ClN4O2/c1-19(25-2,11-24-13-22-12-23-24)18-8-7-17(9-14(18)10-21)26-16-5-3-15(20)4-6-16/h3-9,12-13H,11H2,1-2H3
InChIKeyOVRVOAQLEUOTBN-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.16
Rot. Bonds6

About 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile

5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile (PubChem CID 90189051) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
PubChem CID90189051
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
SMILESCOC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C#N
InChIInChI=1S/C19H17ClN4O2/c1-19(25-2,11-24-13-22-12-23-24)18-8-7-17(9-14(18)10-21)26-16-5-3-15(20)4-6-16/h3-9,12-13H,11H2,1-2H3
InChIKeyOVRVOAQLEUOTBN-UHFFFAOYSA-N
XLogP4.16
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 135185350
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile?
The IUPAC name of 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile (CID 90189051) is 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile is COC(C)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C#N.
What is the InChIKey of 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile?
The InChIKey is OVRVOAQLEUOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-19(25-2,11-24-13-22-12-23-24)18-8-7-17(9-14(18)10-21)26-16-5-3-15(20)4-6-16/h3-9,12-13H,11H2,1-2H3.
What are the key properties of 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile?
5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile has a molecular weight of 368.82 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 90189051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).