5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile

C14H9N5S2 — CID 166336807

IUPAC5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(CSc2n[nH]c3nc4ccccc4n23)s1
InChIInChI=1S/C14H9N5S2/c15-7-9-5-6-10(21-9)8-20-14-18-17-13-16-11-3-1-2-4-12(11)19(13)14/h1-6H,8H2,(H,16,17)
InChIKeyZPPBPNOYYGWDJB-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.44
Rot. Bonds3

About 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile

5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile (PubChem CID 166336807) has the molecular formula C14H9N5S2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile
PubChem CID166336807
Molecular FormulaC14H9N5S2
Molecular Weight311.40 g/mol
Exact Mass311.03
IUPAC Name5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(CSc2n[nH]c3nc4ccccc4n23)s1
InChIInChI=1S/C14H9N5S2/c15-7-9-5-6-10(21-9)8-20-14-18-17-13-16-11-3-1-2-4-12(11)19(13)14/h1-6H,8H2,(H,16,17)
InChIKeyZPPBPNOYYGWDJB-UHFFFAOYSA-N
XLogP3.44
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile (CID 166336807) is 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile is N#Cc1ccc(CSc2n[nH]c3nc4ccccc4n23)s1.
What is the InChIKey of 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile?
The InChIKey is ZPPBPNOYYGWDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5S2/c15-7-9-5-6-10(21-9)8-20-14-18-17-13-16-11-3-1-2-4-12(11)19(13)14/h1-6H,8H2,(H,16,17).
What are the key properties of 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile?
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile has a molecular weight of 311.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile is sourced from PubChem (CID 166336807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).