2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile

C12H9N5S — CID 19977094

IUPAC2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile
SMILESCn1nnc(-c2ccc3scc(CC#N)c3c2)n1
InChIInChI=1S/C12H9N5S/c1-17-15-12(14-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4H2,1H3
InChIKeySMXSBBPDECHZMB-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds2

About 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile

2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile (PubChem CID 19977094) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile
PubChem CID19977094
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile
SMILESCn1nnc(-c2ccc3scc(CC#N)c3c2)n1
InChIInChI=1S/C12H9N5S/c1-17-15-12(14-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4H2,1H3
InChIKeySMXSBBPDECHZMB-UHFFFAOYSA-N
XLogP2.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile?
The IUPAC name of 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile (CID 19977094) is 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile is Cn1nnc(-c2ccc3scc(CC#N)c3c2)n1.
What is the InChIKey of 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile?
The InChIKey is SMXSBBPDECHZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c1-17-15-12(14-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile?
2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile has a molecular weight of 255.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyltetrazol-5-yl)-1-benzothiophen-3-yl]acetonitrile is sourced from PubChem (CID 19977094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).