4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol

C12H12N4O2S — CID 666301

IUPAC4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol
SMILESCOc1ccc(-n2nnnc2SCC#CCO)cc1
InChIInChI=1S/C12H12N4O2S/c1-18-11-6-4-10(5-7-11)16-12(13-14-15-16)19-9-3-2-8-17/h4-7,17H,8-9H2,1H3
InChIKeyRBNGKASQYOPSIR-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.76
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol

4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol (PubChem CID 666301) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol
PubChem CID666301
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol
SMILESCOc1ccc(-n2nnnc2SCC#CCO)cc1
InChIInChI=1S/C12H12N4O2S/c1-18-11-6-4-10(5-7-11)16-12(13-14-15-16)19-9-3-2-8-17/h4-7,17H,8-9H2,1H3
InChIKeyRBNGKASQYOPSIR-UHFFFAOYSA-N
XLogP0.76
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol (CID 666301) is 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol is COc1ccc(-n2nnnc2SCC#CCO)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol?
The InChIKey is RBNGKASQYOPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-18-11-6-4-10(5-7-11)16-12(13-14-15-16)19-9-3-2-8-17/h4-7,17H,8-9H2,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol?
4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol has a molecular weight of 276.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 666301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).