5-thiophen-2-yl-2H-triazole-4-carbonitrile

C7H4N4S — CID 6415535

IUPAC5-thiophen-2-yl-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccs1
InChIInChI=1S/C7H4N4S/c8-4-5-7(10-11-9-5)6-2-1-3-12-6/h1-3H,(H,9,10,11)
InChIKeyDOHBNOZATOTTPE-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.40
Rot. Bonds1

About 5-thiophen-2-yl-2H-triazole-4-carbonitrile

5-thiophen-2-yl-2H-triazole-4-carbonitrile (PubChem CID 6415535) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 5-thiophen-2-yl-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-thiophen-2-yl-2H-triazole-4-carbonitrile
PubChem CID6415535
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name5-thiophen-2-yl-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccs1
InChIInChI=1S/C7H4N4S/c8-4-5-7(10-11-9-5)6-2-1-3-12-6/h1-3H,(H,9,10,11)
InChIKeyDOHBNOZATOTTPE-UHFFFAOYSA-N
XLogP1.40
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-2H-triazole-4-carbonitrile?
The IUPAC name of 5-thiophen-2-yl-2H-triazole-4-carbonitrile (CID 6415535) is 5-thiophen-2-yl-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-thiophen-2-yl-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-thiophen-2-yl-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccs1.
What is the InChIKey of 5-thiophen-2-yl-2H-triazole-4-carbonitrile?
The InChIKey is DOHBNOZATOTTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c8-4-5-7(10-11-9-5)6-2-1-3-12-6/h1-3H,(H,9,10,11).
What are the key properties of 5-thiophen-2-yl-2H-triazole-4-carbonitrile?
5-thiophen-2-yl-2H-triazole-4-carbonitrile has a molecular weight of 176.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-2H-triazole-4-carbonitrile is sourced from PubChem (CID 6415535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).