3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile

C10H8N4O — CID 53474186

IUPAC3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(CO)nn2)c1
InChIInChI=1S/C10H8N4O/c11-5-8-2-1-3-10(4-8)14-6-9(7-15)12-13-14/h1-4,6,15H,7H2
InChIKeySMXLUUCTOMGYJZ-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.63
Rot. Bonds2

About 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile

3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile (PubChem CID 53474186) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile
PubChem CID53474186
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cc(CO)nn2)c1
InChIInChI=1S/C10H8N4O/c11-5-8-2-1-3-10(4-8)14-6-9(7-15)12-13-14/h1-4,6,15H,7H2
InChIKeySMXLUUCTOMGYJZ-UHFFFAOYSA-N
XLogP0.63
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile (CID 53474186) is 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile is N#Cc1cccc(-n2cc(CO)nn2)c1.
What is the InChIKey of 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile?
The InChIKey is SMXLUUCTOMGYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c11-5-8-2-1-3-10(4-8)14-6-9(7-15)12-13-14/h1-4,6,15H,7H2.
What are the key properties of 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile?
3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile has a molecular weight of 200.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 53474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).