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

C5H6N4 — CID 59872479

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCn1cnc(CC#N)n1
InChIInChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3
InChIKeyFYSZHICVIHIJDF-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.12
Rot. Bonds1

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

2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 59872479) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
PubChem CID59872479
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
SMILESCn1cnc(CC#N)n1
InChIInChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3
InChIKeyFYSZHICVIHIJDF-UHFFFAOYSA-N
XLogP-0.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4H-1,2,4-triazol-3-yl)acetonitrile
CID 1382059
dimethyl-1H-1,2,4-triazole-5-carbonitrile
CID 82650970
4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
1-methyl-1H-1,2,4-triazole-3-carbonitrile
CID 60710317
7,8-Dihydro-(1,2,4)triazolo(4,3-b)pyridazine
CID 12622435
1,3-Dimethyl-1,2,4-triazole
CID 307977
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
5-Cyclopropyl-1-methyl-1,2,4-triazole
CID 15496057
dimethyl-1H-1,2,4-triazole-3-carbonitrile
CID 82650969
2-(1-Methyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 55291514
3-(1,1-Difluoroethyl)-1-methyl-1,2,4-triazole
CID 59330590

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile (CID 59872479) is 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile is Cn1cnc(CC#N)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
The InChIKey is FYSZHICVIHIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile?
2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 122.13 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 59872479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).