4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile

C12H11N5S — CID 81282782

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2nnnn2C2CC2)ccc1C#N
InChIInChI=1S/C12H11N5S/c1-8-6-11(5-2-9(8)7-13)18-12-14-15-16-17(12)10-3-4-10/h2,5-6,10H,3-4H2,1H3
InChIKeyYJBFRUUBGOZENQ-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.34
Rot. Bonds3

About 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile (PubChem CID 81282782) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
PubChem CID81282782
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
SMILESCc1cc(Sc2nnnn2C2CC2)ccc1C#N
InChIInChI=1S/C12H11N5S/c1-8-6-11(5-2-9(8)7-13)18-12-14-15-16-17(12)10-3-4-10/h2,5-6,10H,3-4H2,1H3
InChIKeyYJBFRUUBGOZENQ-UHFFFAOYSA-N
XLogP2.34
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methanol
CID 63814749
5-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-methylaniline
CID 55132300
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-6-methylpyridine-4-carbonitrile
CID 114769426
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 55240671
2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
CID 81281637
[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 43528934
1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
CID 133426657
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
CID 55153568
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 62946839

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile (CID 81282782) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile is Cc1cc(Sc2nnnn2C2CC2)ccc1C#N.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile?
The InChIKey is YJBFRUUBGOZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-8-6-11(5-2-9(8)7-13)18-12-14-15-16-17(12)10-3-4-10/h2,5-6,10H,3-4H2,1H3.
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.34, 3 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)sulfanyl-2-methylbenzonitrile is sourced from PubChem (CID 81282782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).