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

C21H24N4O3S — CID 24579692

IUPAC1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccc(C)cc2)c(OC)c1
InChIInChI=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+
InChIKeyVXSLULSQSCFIEN-SNAWJCMRSA-N
MW412.52 g/mol
LogP3.54
Rot. Bonds9

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 Name1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
PubChem CID24579692
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CSc2nnnn2-c2ccc(C)cc2)c(OC)c1
InChIInChI=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+
InChIKeyVXSLULSQSCFIEN-SNAWJCMRSA-N
XLogP3.54
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).