5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile

C5H3N7 — CID 70023892

IUPAC5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c(-c2cn[nH]n2)n1
InChIInChI=1S/C5H3N7/c6-1-4-8-5(11-10-4)3-2-7-12-9-3/h2H,(H,7,9,12)(H,8,10,11)
InChIKeyDHIIURMCTLKTLT-UHFFFAOYSA-N
MW161.13 g/mol
LogP-0.54
Rot. Bonds1

About 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile

5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile (PubChem CID 70023892) has the molecular formula C5H3N7 and a molecular weight of 161.13 g/mol. Its IUPAC name is 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile
PubChem CID70023892
Molecular FormulaC5H3N7
Molecular Weight161.13 g/mol
Exact Mass161.04
IUPAC Name5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1n[nH]c(-c2cn[nH]n2)n1
InChIInChI=1S/C5H3N7/c6-1-4-8-5(11-10-4)3-2-7-12-9-3/h2H,(H,7,9,12)(H,8,10,11)
InChIKeyDHIIURMCTLKTLT-UHFFFAOYSA-N
XLogP-0.54
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile (CID 70023892) is 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile is N#Cc1n[nH]c(-c2cn[nH]n2)n1.
What is the InChIKey of 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile?
The InChIKey is DHIIURMCTLKTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N7/c6-1-4-8-5(11-10-4)3-2-7-12-9-3/h2H,(H,7,9,12)(H,8,10,11).
What are the key properties of 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile?
5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile has a molecular weight of 161.13 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-triazol-4-yl)-1H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 70023892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).