5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C16H16F2N4O — CID 122478199

IUPAC5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H16F2N4O/c17-16(18)6-4-11(5-7-16)10-23-13-3-1-2-12(8-13)15-14(9-19)20-22-21-15/h1-3,8,11H,4-7,10H2,(H,20,21,22)
InChIKeyGXOQLZAJUBDNJO-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.55
Rot. Bonds4

About 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478199) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478199
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H16F2N4O/c17-16(18)6-4-11(5-7-16)10-23-13-3-1-2-12(8-13)15-14(9-19)20-22-21-15/h1-3,8,11H,4-7,10H2,(H,20,21,22)
InChIKeyGXOQLZAJUBDNJO-UHFFFAOYSA-N
XLogP3.55
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 16216595
5-[3-(4,4,4-trifluoro-butoxy)-5-trifluoromethyl-phenyl]-3H-[1,2,3]triazole-4-carbonitrile
CID 117821728
5-(4-Methoxyphenyl)-2H-1,2,3-triazole-4-carbonitrile
CID 5076757
4-[4-(trifluoromethoxy)phenyl]-1H-1,2,3-triazole-5-carbonitrile
CID 6418292
4-(2,3-dimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437845
4-(3,4-dimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437846
4-(4-fluoro-3-phenoxylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437849
4-(3-phenoxyphenyl)-1H-1,2,3-triazole-5-carbonitrile
CID 6411993
5-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 90468680
5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 90468681
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 90468748
5-[3-(2,5-bis-trifluoromethyl-benzyloxy)-phenyl]-3H-[1,2,3]triazole-4-carbonitrile
CID 117821177

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122478199) is 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is GXOQLZAJUBDNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-16(18)6-4-11(5-7-16)10-23-13-3-1-2-12(8-13)15-14(9-19)20-22-21-15/h1-3,8,11H,4-7,10H2,(H,20,21,22).
What are the key properties of 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 318.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).