4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid

C19H18N4O3S — CID 162373387

IUPAC4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C19H18N4O3S/c24-17(14-5-3-13(4-6-14)12-1-2-12)11-27-19-20-21-22-23(19)16-9-7-15(8-10-16)18(25)26/h3-10,12,17,24H,1-2,11H2,(H,25,26)
InChIKeyTVXFHZWMAPVREM-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.06
Rot. Bonds7

About 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 162373387) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID162373387
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C19H18N4O3S/c24-17(14-5-3-13(4-6-14)12-1-2-12)11-27-19-20-21-22-23(19)16-9-7-15(8-10-16)18(25)26/h3-10,12,17,24H,1-2,11H2,(H,25,26)
InChIKeyTVXFHZWMAPVREM-UHFFFAOYSA-N
XLogP3.06
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373364
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
4-[5-[2-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373381
4-[5-[2-(4-carbamoylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]-2-fluorobenzoic acid
CID 162373388
4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146614301
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 162373387) is 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(C3CC3)cc2)cc1.
What is the InChIKey of 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is TVXFHZWMAPVREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-17(14-5-3-13(4-6-14)12-1-2-12)11-27-19-20-21-22-23(19)16-9-7-15(8-10-16)18(25)26/h3-10,12,17,24H,1-2,11H2,(H,25,26).
What are the key properties of 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 382.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 162373387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).