1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

C21H24N4O3S — CID 24579692

About 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol

1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (PubChem CID 24579692) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
• PubChem CID: 24579692
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
• SMILES: C/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C21H24N4O3S/c1-4-5-16-8-11-19(20(12-16)27-3)28-13-18(26)14-29-21-22-23-24-25(21)17-9-6-15(2)7-10-17/h4-12,18,26H,13-14H2,1-3H3/b5-4+
• InChIKey: VXSLULSQSCFIEN-SNAWJCMRSA-N
• XLogP: 3.54
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?

The IUPAC name of 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol (CID 24579692) is 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol.

What is the SMILES notation for 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?

The canonical SMILES for 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is C/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccc(C)cc2)c(OC)c1.

What is the InChIKey of 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?

The InChIKey is VXSLULSQSCFIEN-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-5-16-8-11-19(20(12-16)27-3)28-13-18(26)14-29-21-22-23-24-25(21)17-9-6-15(2)7-10-17/h4-12,18,26H,13-14H2,1-3H3/b5-4+.

What are the key properties of 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol?

1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol has a molecular weight of 412.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol is sourced from PubChem (CID 24579692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).