1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol

C20H22N4O2S — CID 55435964

IUPAC1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-2-8-17-11-6-7-12-19(17)26-14-18(25)15-27-20-21-22-23-24(20)13-16-9-4-3-5-10-16/h2-7,9-12,18,25H,1,8,13-15H2
InChIKeyPKAFZYBBJVHKQS-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.98
Rot. Bonds10

About 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol

1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 55435964) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID55435964
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-2-8-17-11-6-7-12-19(17)26-14-18(25)15-27-20-21-22-23-24(20)13-16-9-4-3-5-10-16/h2-7,9-12,18,25H,1,8,13-15H2
InChIKeyPKAFZYBBJVHKQS-UHFFFAOYSA-N
XLogP2.98
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 55435964) is 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)CSc1nnnn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is PKAFZYBBJVHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-8-17-11-6-7-12-19(17)26-14-18(25)15-27-20-21-22-23-24(20)13-16-9-4-3-5-10-16/h2-7,9-12,18,25H,1,8,13-15H2.
What are the key properties of 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 382.49 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 55435964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).