4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile

C12H11N5S — CID 9205013

IUPAC4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C12H11N5S/c13-7-9-1-3-10(4-2-9)8-18-12-14-15-16-17(12)11-5-6-11/h1-4,11H,5-6,8H2
InChIKeyJSDBOHCVZBAVNX-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.17
Rot. Bonds4

About 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile

4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile (PubChem CID 9205013) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile
PubChem CID9205013
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C12H11N5S/c13-7-9-1-3-10(4-2-9)8-18-12-14-15-16-17(12)11-5-6-11/h1-4,11H,5-6,8H2
InChIKeyJSDBOHCVZBAVNX-UHFFFAOYSA-N
XLogP2.17
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile (CID 9205013) is 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnnn2C2CC2)cc1.
What is the InChIKey of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The InChIKey is JSDBOHCVZBAVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-7-9-1-3-10(4-2-9)8-18-12-14-15-16-17(12)11-5-6-11/h1-4,11H,5-6,8H2.
What are the key properties of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 9205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).