1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile

C15H16N4O — CID 23628996

IUPAC1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(CO)cc(Cn3cncn3)c2)CCC1
InChIInChI=1S/C15H16N4O/c16-9-15(2-1-3-15)14-5-12(4-13(6-14)8-20)7-19-11-17-10-18-19/h4-6,10-11,20H,1-3,7-8H2
InChIKeyKXCVGULRKUKQKS-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.76
Rot. Bonds4

About 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile

1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 23628996) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID23628996
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(CO)cc(Cn3cncn3)c2)CCC1
InChIInChI=1S/C15H16N4O/c16-9-15(2-1-3-15)14-5-12(4-13(6-14)8-20)7-19-11-17-10-18-19/h4-6,10-11,20H,1-3,7-8H2
InChIKeyKXCVGULRKUKQKS-UHFFFAOYSA-N
XLogP1.76
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile
CID 58120159
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45140952
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010
3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141157
1-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carbonitrile
CID 84776318
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile
CID 58880284
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
1-pyridin-4-ylcyclohexane-1-carbonitrile
CID 22314789

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile (CID 23628996) is 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile is N#CC1(c2cc(CO)cc(Cn3cncn3)c2)CCC1.
What is the InChIKey of 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is KXCVGULRKUKQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-9-15(2-1-3-15)14-5-12(4-13(6-14)8-20)7-19-11-17-10-18-19/h4-6,10-11,20H,1-3,7-8H2.
What are the key properties of 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile?
1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 23628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).