2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

C10H10N4O2S — CID 81293775

IUPAC2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2nnnn2C)ccc1C(=O)O
InChIInChI=1S/C10H10N4O2S/c1-6-5-7(3-4-8(6)9(15)16)17-10-11-12-13-14(10)2/h3-5H,1-2H3,(H,15,16)
InChIKeyPQSLEFWTJNIQLS-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.37
Rot. Bonds3

About 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid

2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 81293775) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID81293775
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2nnnn2C)ccc1C(=O)O
InChIInChI=1S/C10H10N4O2S/c1-6-5-7(3-4-8(6)9(15)16)17-10-11-12-13-14(10)2/h3-5H,1-2H3,(H,15,16)
InChIKeyPQSLEFWTJNIQLS-UHFFFAOYSA-N
XLogP1.37
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
CID 170761196
4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 82796064
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679
2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79880064
3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylpyridine-4-carboxylic acid
CID 105382751
5-(4-iodophenyl)sulfanyl-1-methyltetrazole
CID 130196299
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
3-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60875770
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
CID 55153568
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid (CID 81293775) is 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is Cc1cc(Sc2nnnn2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is PQSLEFWTJNIQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-5-7(3-4-8(6)9(15)16)17-10-11-12-13-14(10)2/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid?
2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 250.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 81293775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).