2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid

C11H9ClN4O2S — CID 55153568

IUPAC2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-9-5-7(3-4-8(9)10(17)18)19-11-13-14-15-16(11)6-1-2-6/h3-6H,1-2H2,(H,17,18)
InChIKeyVYQGGEVTAHCWDX-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.51
Rot. Bonds4

About 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid

2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid (PubChem CID 55153568) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
PubChem CID55153568
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2nnnn2C2CC2)cc1Cl
InChIInChI=1S/C11H9ClN4O2S/c12-9-5-7(3-4-8(9)10(17)18)19-11-13-14-15-16(11)6-1-2-6/h3-6H,1-2H2,(H,17,18)
InChIKeyVYQGGEVTAHCWDX-UHFFFAOYSA-N
XLogP2.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
CID 62944778
2-bromo-4-(1-cyclopentyltetrazol-5-yl)sulfanylbenzoic acid
CID 107282642
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylbenzoic acid
CID 55105953
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253
1-[3-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 55131693
4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 55240671
[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methanol
CID 63814749
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281
6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylic acid
CID 62240584
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylpyrimidine-5-carboxylic acid
CID 114214948
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid (CID 55153568) is 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2nnnn2C2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid?
The InChIKey is VYQGGEVTAHCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-9-5-7(3-4-8(9)10(17)18)19-11-13-14-15-16(11)6-1-2-6/h3-6H,1-2H2,(H,17,18).
What are the key properties of 2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid?
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid has a molecular weight of 296.74 g/mol, XLogP of 2.51, 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-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid is sourced from PubChem (CID 55153568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).