2-(triazol-1-yl)acetonitrile

C4H4N4 — CID 18002315

IUPAC2-(triazol-1-yl)acetonitrile
SMILESN#CCn1ccnn1
InChIInChI=1S/C4H4N4/c5-1-3-8-4-2-6-7-8/h2,4H,3H2
InChIKeyOWUXWZUDURZLLJ-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.20
Rot. Bonds1

About 2-(triazol-1-yl)acetonitrile

2-(triazol-1-yl)acetonitrile (PubChem CID 18002315) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-(triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(triazol-1-yl)acetonitrile
PubChem CID18002315
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name2-(triazol-1-yl)acetonitrile
SMILESN#CCn1ccnn1
InChIInChI=1S/C4H4N4/c5-1-3-8-4-2-6-7-8/h2,4H,3H2
InChIKeyOWUXWZUDURZLLJ-UHFFFAOYSA-N
XLogP-0.20
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-1H-1,2,3-triazole
CID 140119
1-ethenyl-1H-1,2,3-triazole
CID 11309474
1-butyl-1H-1,2,3-triazole
CID 11446322
2-(1H-1,2,3-Triazol-1-yl)ethanamine
CID 22561972
3-(1H-1,2,3-Triazol-1-yl)propanenitrile
CID 15568554
1-(2-bromoethyl)-1H-1,2,3-triazole
CID 25139710
1-(3-Iodoprop-2-ynyl)triazole
CID 497112
1-Amino-3-methyl-1,2,3-triazolium iodide
CID 11160466
1-Amino-3-ethyl-1,2,3-triazolium bromide
CID 11275549
1-Allyl-1,2,3-triazole
CID 12661201
1-Propyl-1H-1,2,3-triazole
CID 21161643
2-(1H-1,2,3-triazol-1-yl)ethan-1-amine dihydrochloride
CID 122156614

Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-yl)acetonitrile?
The IUPAC name of 2-(triazol-1-yl)acetonitrile (CID 18002315) is 2-(triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(triazol-1-yl)acetonitrile is N#CCn1ccnn1.
What is the InChIKey of 2-(triazol-1-yl)acetonitrile?
The InChIKey is OWUXWZUDURZLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c5-1-3-8-4-2-6-7-8/h2,4H,3H2.
What are the key properties of 2-(triazol-1-yl)acetonitrile?
2-(triazol-1-yl)acetonitrile has a molecular weight of 108.10 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-yl)acetonitrile is sourced from PubChem (CID 18002315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).