1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C21H24N4O4S — CID 24579682

About 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 24579682) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
• PubChem CID: 24579682
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
• SMILES: C/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccccc2OC)c(OC)c1
• InChI: InChI=1S/C21H24N4O4S/c1-4-7-15-10-11-19(20(12-15)28-3)29-13-16(26)14-30-21-22-23-24-25(21)17-8-5-6-9-18(17)27-2/h4-12,16,26H,13-14H2,1-3H3/b7-4+
• InChIKey: VBBGFYVMOUYDEC-QPJJXVBHSA-N
• XLogP: 3.24
• TPSA: 91.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 24579682) is 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccccc2OC)c(OC)c1.

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

The InChIKey is VBBGFYVMOUYDEC-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-7-15-10-11-19(20(12-15)28-3)29-13-16(26)14-30-21-22-23-24-25(21)17-8-5-6-9-18(17)27-2/h4-12,16,26H,13-14H2,1-3H3/b7-4+.

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

1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 428.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 24579682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).