3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid

C12H11ClN4O2S — CID 102670281

IUPAC3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2C2CC2)c(Cl)c1
InChIInChI=1S/C12H11ClN4O2S/c13-10-5-7(11(18)19)1-2-8(10)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19)
InChIKeyPZYPVQODMVWRKO-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.65
Rot. Bonds5

About 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid

3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 102670281) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID102670281
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2C2CC2)c(Cl)c1
InChIInChI=1S/C12H11ClN4O2S/c13-10-5-7(11(18)19)1-2-8(10)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19)
InChIKeyPZYPVQODMVWRKO-UHFFFAOYSA-N
XLogP2.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
CID 102774921
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532421
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
CID 27096704
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
CID 55153568
2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
CID 23502593
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 102670281) is 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnnn2C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is PZYPVQODMVWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c13-10-5-7(11(18)19)1-2-8(10)6-20-12-14-15-16-17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,18,19).
What are the key properties of 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 310.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102670281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).