4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid

C11H10N4O3S — CID 76940561

IUPAC4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
SMILESO=C(O)C=CCSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C11H10N4O3S/c16-9-5-3-8(4-6-9)15-11(12-13-14-15)19-7-1-2-10(17)18/h1-6,16H,7H2,(H,17,18)
InChIKeyNBJGNMIREYZHEI-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.10
Rot. Bonds5

About 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid

4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid (PubChem CID 76940561) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
PubChem CID76940561
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
SMILESO=C(O)C=CCSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C11H10N4O3S/c16-9-5-3-8(4-6-9)15-11(12-13-14-15)19-7-1-2-10(17)18/h1-6,16H,7H2,(H,17,18)
InChIKeyNBJGNMIREYZHEI-UHFFFAOYSA-N
XLogP1.10
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
CID 77110422
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
4-[5-(2-ethylsulfonylethylsulfanyl)tetrazol-1-yl]phenol
CID 60801602
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
4-(1-phenyltetrazol-5-yl)sulfanylbut-2-en-1-amine
CID 77110853
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 18076417
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylpropanehydrazide
CID 63582154
N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
N,N-dibutyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793085
3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51126582

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid?
The IUPAC name of 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid (CID 76940561) is 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid is O=C(O)C=CCSc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid?
The InChIKey is NBJGNMIREYZHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-9-5-3-8(4-6-9)15-11(12-13-14-15)19-7-1-2-10(17)18/h1-6,16H,7H2,(H,17,18).
What are the key properties of 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid?
4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid is sourced from PubChem (CID 76940561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).