2-(1H-1,2,4-triazol-5-yl)acetonitrile

C4H4N4 — CID 1382059

IUPAC2-(1H-1,2,4-triazol-5-yl)acetonitrile
SMILESN#CCc1ncn[nH]1
InChIInChI=1S/C4H4N4/c5-2-1-4-6-3-7-8-4/h3H,1H2,(H,6,7,8)
InChIKeyMOTRJRQYFMTRNY-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.13
Rot. Bonds1

About 2-(1H-1,2,4-triazol-5-yl)acetonitrile

2-(1H-1,2,4-triazol-5-yl)acetonitrile (PubChem CID 1382059) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)acetonitrile
PubChem CID1382059
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name2-(1H-1,2,4-triazol-5-yl)acetonitrile
SMILESN#CCc1ncn[nH]1
InChIInChI=1S/C4H4N4/c5-2-1-4-6-3-7-8-4/h3H,1H2,(H,6,7,8)
InChIKeyMOTRJRQYFMTRNY-UHFFFAOYSA-N
XLogP-0.13
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetonitrile?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)acetonitrile (CID 1382059) is 2-(1H-1,2,4-triazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)acetonitrile?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)acetonitrile is N#CCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)acetonitrile?
The InChIKey is MOTRJRQYFMTRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c5-2-1-4-6-3-7-8-4/h3H,1H2,(H,6,7,8).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)acetonitrile?
2-(1H-1,2,4-triazol-5-yl)acetonitrile has a molecular weight of 108.10 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)acetonitrile is sourced from PubChem (CID 1382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).