2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile

C12H9N5S — CID 75379263

IUPAC2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2cn[nH]n2)cn2ccccc12
InChIInChI=1S/C12H9N5S/c13-5-10-9(8-18-12-6-14-16-15-12)7-17-4-2-1-3-11(10)17/h1-4,6-7H,8H2,(H,14,15,16)
InChIKeyYQAWSOOQDWCWNU-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.22
Rot. Bonds3

About 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile

2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile (PubChem CID 75379263) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
PubChem CID75379263
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2cn[nH]n2)cn2ccccc12
InChIInChI=1S/C12H9N5S/c13-5-10-9(8-18-12-6-14-16-15-12)7-17-4-2-1-3-11(10)17/h1-4,6-7H,8H2,(H,14,15,16)
InChIKeyYQAWSOOQDWCWNU-UHFFFAOYSA-N
XLogP2.22
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile?
The IUPAC name of 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile (CID 75379263) is 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile.
What is the SMILES notation for 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile?
The canonical SMILES for 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile is N#Cc1c(CSc2cn[nH]n2)cn2ccccc12.
What is the InChIKey of 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile?
The InChIKey is YQAWSOOQDWCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c13-5-10-9(8-18-12-6-14-16-15-12)7-17-4-2-1-3-11(10)17/h1-4,6-7H,8H2,(H,14,15,16).
What are the key properties of 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile?
2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile has a molecular weight of 255.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile is sourced from PubChem (CID 75379263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).