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

C19H19N5O3S — CID 162373364

IUPAC4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(NC3CC3)cc2)cc1
InChIInChI=1S/C19H19N5O3S/c25-17(12-1-5-14(6-2-12)20-15-7-8-15)11-28-19-21-22-23-24(19)16-9-3-13(4-10-16)18(26)27/h1-6,9-10,15,17,20,25H,7-8,11H2,(H,26,27)
InChIKeyHYTIIMMUVDHSLG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.76
Rot. Bonds8

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

4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 162373364) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID162373364
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(NC3CC3)cc2)cc1
InChIInChI=1S/C19H19N5O3S/c25-17(12-1-5-14(6-2-12)20-15-7-8-15)11-28-19-21-22-23-24(19)16-9-3-13(4-10-16)18(26)27/h1-6,9-10,15,17,20,25H,7-8,11H2,(H,26,27)
InChIKeyHYTIIMMUVDHSLG-UHFFFAOYSA-N
XLogP2.76
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373387
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
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-(5-cyclopropyl-2,3-dihydroindol-1-yl)-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 162373381
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
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
N-[4-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7713643
4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1071313

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 162373364) is 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(O)c2ccc(NC3CC3)cc2)cc1.
What is the InChIKey of 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is HYTIIMMUVDHSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c25-17(12-1-5-14(6-2-12)20-15-7-8-15)11-28-19-21-22-23-24(19)16-9-3-13(4-10-16)18(26)27/h1-6,9-10,15,17,20,25H,7-8,11H2,(H,26,27).
What are the key properties of 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 397.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-(cyclopropylamino)phenyl]-2-hydroxyethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 162373364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).