2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile

C10H8N4 — CID 4613256

IUPAC2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESN#CCc1nncn1-c1ccccc1
InChIInChI=1S/C10H8N4/c11-7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKeyRRPFZMYBUYBHOY-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.33
Rot. Bonds2

About 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile

2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 4613256) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID4613256
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile
SMILESN#CCc1nncn1-c1ccccc1
InChIInChI=1S/C10H8N4/c11-7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKeyRRPFZMYBUYBHOY-UHFFFAOYSA-N
XLogP1.33
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 4613256) is 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile is N#CCc1nncn1-c1ccccc1.
What is the InChIKey of 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is RRPFZMYBUYBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c11-7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6H2.
What are the key properties of 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile?
2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 4613256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).