1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole

C12H12N4OS — CID 2731967

IUPAC1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole
SMILESC#CCSc1nnnn1-c1ccc(OCC)cc1
InChIInChI=1S/C12H12N4OS/c1-3-9-18-12-13-14-15-16(12)10-5-7-11(8-6-10)17-4-2/h1,5-8H,4,9H2,2H3
InChIKeyFNCLBFNYSMYSEL-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.79
Rot. Bonds5

About 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole

1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole (PubChem CID 2731967) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole
PubChem CID2731967
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole
SMILESC#CCSc1nnnn1-c1ccc(OCC)cc1
InChIInChI=1S/C12H12N4OS/c1-3-9-18-12-13-14-15-16(12)10-5-7-11(8-6-10)17-4-2/h1,5-8H,4,9H2,2H3
InChIKeyFNCLBFNYSMYSEL-UHFFFAOYSA-N
XLogP1.79
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole?
The IUPAC name of 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole (CID 2731967) is 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole is C#CCSc1nnnn1-c1ccc(OCC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole?
The InChIKey is FNCLBFNYSMYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-3-9-18-12-13-14-15-16(12)10-5-7-11(8-6-10)17-4-2/h1,5-8H,4,9H2,2H3.
What are the key properties of 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole?
1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole has a molecular weight of 260.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyltetrazole is sourced from PubChem (CID 2731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).