4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid

C11H8N6O2S — CID 64622305

IUPAC4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid
SMILESCn1nnnc1Sc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C11H8N6O2S/c1-17-11(14-15-16-17)20-9-6-4-2-3-5-7(6)12-13-8(9)10(18)19/h2-5H,1H3,(H,18,19)
InChIKeyFSFIHXNIFAFXDM-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.00
Rot. Bonds3

About 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid

4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid (PubChem CID 64622305) has the molecular formula C11H8N6O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid
PubChem CID64622305
Molecular FormulaC11H8N6O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid
SMILESCn1nnnc1Sc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C11H8N6O2S/c1-17-11(14-15-16-17)20-9-6-4-2-3-5-7(6)12-13-8(9)10(18)19/h2-5H,1H3,(H,18,19)
InChIKeyFSFIHXNIFAFXDM-UHFFFAOYSA-N
XLogP1.00
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid (CID 64622305) is 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid is Cn1nnnc1Sc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid?
The InChIKey is FSFIHXNIFAFXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2S/c1-17-11(14-15-16-17)20-9-6-4-2-3-5-7(6)12-13-8(9)10(18)19/h2-5H,1H3,(H,18,19).
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid?
4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid has a molecular weight of 288.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanylcinnoline-3-carboxylic acid is sourced from PubChem (CID 64622305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).