2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid

C12H12N4O2S — CID 55105953

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnnn2C2CC2)c1
InChIInChI=1S/C12H12N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,17,18)
InChIKeyXVDVWUWMCPKPDA-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.17
Rot. Bonds4

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid (PubChem CID 55105953) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid
PubChem CID55105953
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnnn2C2CC2)c1
InChIInChI=1S/C12H12N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,17,18)
InChIKeyXVDVWUWMCPKPDA-UHFFFAOYSA-N
XLogP2.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
CID 55153568
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylpyrimidine-5-carboxylic acid
CID 114214948
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
CID 62703123
2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
CID 107282642
2-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
CID 62944778
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 5116710
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methylbenzaldehyde
CID 63803713
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-6-fluorobenzoic acid
CID 79516180
6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylic acid
CID 62240584
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid (CID 55105953) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Sc2nnnn2C2CC2)c1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid?
The InChIKey is XVDVWUWMCPKPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,17,18).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid is sourced from PubChem (CID 55105953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).