3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile

C13H11N5S — CID 140978332

IUPAC3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile
SMILESCn1nnnc1-c1ccc2scc(CCC#N)c2c1
InChIInChI=1S/C13H11N5S/c1-18-13(15-16-17-18)9-4-5-12-11(7-9)10(8-19-12)3-2-6-14/h4-5,7-8H,2-3H2,1H3
InChIKeyCXTFGCCYGVNDNR-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.55
Rot. Bonds3

About 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile

3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile (PubChem CID 140978332) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile
PubChem CID140978332
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC Name3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile
SMILESCn1nnnc1-c1ccc2scc(CCC#N)c2c1
InChIInChI=1S/C13H11N5S/c1-18-13(15-16-17-18)9-4-5-12-11(7-9)10(8-19-12)3-2-6-14/h4-5,7-8H,2-3H2,1H3
InChIKeyCXTFGCCYGVNDNR-UHFFFAOYSA-N
XLogP2.55
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile?
The IUPAC name of 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile (CID 140978332) is 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile is Cn1nnnc1-c1ccc2scc(CCC#N)c2c1.
What is the InChIKey of 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile?
The InChIKey is CXTFGCCYGVNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-18-13(15-16-17-18)9-4-5-12-11(7-9)10(8-19-12)3-2-6-14/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile?
3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile has a molecular weight of 269.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile is sourced from PubChem (CID 140978332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).