2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid

C10H9ClN4O2S — CID 23502600

IUPAC2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCn1nnnc1SCc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClN4O2S/c1-15-10(12-13-14-15)18-5-6-2-3-7(9(16)17)8(11)4-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVNPMLINUFGHPMM-UHFFFAOYSA-N
MW284.73 g/mol
LogP1.85
Rot. Bonds4

About 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid

2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 23502600) has the molecular formula C10H9ClN4O2S and a molecular weight of 284.73 g/mol. Its IUPAC name is 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID23502600
Molecular FormulaC10H9ClN4O2S
Molecular Weight284.73 g/mol
Exact Mass284.01
IUPAC Name2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESCn1nnnc1SCc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClN4O2S/c1-15-10(12-13-14-15)18-5-6-2-3-7(9(16)17)8(11)4-6/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVNPMLINUFGHPMM-UHFFFAOYSA-N
XLogP1.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970583
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973726
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
2-chloro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63152537
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63882476
4-chloro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]aniline
CID 43350210
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl chloride
CID 23502553
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 81293775
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 23502600) is 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid is Cn1nnnc1SCc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is VNPMLINUFGHPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2S/c1-15-10(12-13-14-15)18-5-6-2-3-7(9(16)17)8(11)4-6/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 284.73 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 23502600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).