1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C24H29N3O4S — CID 24580127

IUPAC1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CSc2nnc(-c3ccccc3)n2CCOC)c(OC)c1
InChIInChI=1S/C24H29N3O4S/c1-4-8-18-11-12-21(22(15-18)30-3)31-16-20(28)17-32-24-26-25-23(27(24)13-14-29-2)19-9-6-5-7-10-19/h4-12,15,20,28H,13-14,16-17H2,1-3H3/b8-4+
InChIKeyJXXLJVBQBQTNPY-XBXARRHUSA-N
MW455.58 g/mol
LogP4.17
Rot. Bonds12

About 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 24580127) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID24580127
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CSc2nnc(-c3ccccc3)n2CCOC)c(OC)c1
InChIInChI=1S/C24H29N3O4S/c1-4-8-18-11-12-21(22(15-18)30-3)31-16-20(28)17-32-24-26-25-23(27(24)13-14-29-2)19-9-6-5-7-10-19/h4-12,15,20,28H,13-14,16-17H2,1-3H3/b8-4+
InChIKeyJXXLJVBQBQTNPY-XBXARRHUSA-N
XLogP4.17
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
CID 24580259
1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24579682
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 24579692
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24597130
1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6365587
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580088
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562581
3-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 17449103
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 2510300
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[methyl(3-phenylpropyl)amino]propan-2-ol
CID 55703546
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 24580127) is 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OCC(O)CSc2nnc(-c3ccccc3)n2CCOC)c(OC)c1.
What is the InChIKey of 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is JXXLJVBQBQTNPY-XBXARRHUSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-8-18-11-12-21(22(15-18)30-3)31-16-20(28)17-32-24-26-25-23(27(24)13-14-29-2)19-9-6-5-7-10-19/h4-12,15,20,28H,13-14,16-17H2,1-3H3/b8-4+.
What are the key properties of 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 455.58 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 24580127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).