4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline

C12H11N5S — CID 166337133

IUPAC4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline
SMILESc1ccc2c(SCCc3nn[nH]n3)ccnc2c1
InChIInChI=1S/C12H11N5S/c1-2-4-10-9(3-1)11(5-7-13-10)18-8-6-12-14-16-17-15-12/h1-5,7H,6,8H2,(H,14,15,16,17)
InChIKeyTUBCRSJQQHZEDB-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.08
Rot. Bonds4

About 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline

4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline (PubChem CID 166337133) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline.

Molecular Properties

Compound Name4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline
PubChem CID166337133
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline
SMILESc1ccc2c(SCCc3nn[nH]n3)ccnc2c1
InChIInChI=1S/C12H11N5S/c1-2-4-10-9(3-1)11(5-7-13-10)18-8-6-12-14-16-17-15-12/h1-5,7H,6,8H2,(H,14,15,16,17)
InChIKeyTUBCRSJQQHZEDB-UHFFFAOYSA-N
XLogP2.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline?
The IUPAC name of 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline (CID 166337133) is 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline.
What is the SMILES notation for 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline?
The canonical SMILES for 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline is c1ccc2c(SCCc3nn[nH]n3)ccnc2c1.
What is the InChIKey of 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline?
The InChIKey is TUBCRSJQQHZEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-2-4-10-9(3-1)11(5-7-13-10)18-8-6-12-14-16-17-15-12/h1-5,7H,6,8H2,(H,14,15,16,17).
What are the key properties of 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline?
4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline has a molecular weight of 257.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2H-tetrazol-5-yl)ethylsulfanyl]quinoline is sourced from PubChem (CID 166337133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).