1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol

C25H25N3O3S — CID 24597130

IUPAC1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
SMILESC=CCn1c(SCC(O)COc2ccc3ccccc3c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-14-28-24(19-9-11-22(30-2)12-10-19)26-27-25(28)32-17-21(29)16-31-23-13-8-18-6-4-5-7-20(18)15-23/h3-13,15,21,29H,1,14,16-17H2,2H3
InChIKeyIZOAWOFKCCDRHY-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.82
Rot. Bonds10

About 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol

1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 24597130) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
PubChem CID24597130
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
SMILESC=CCn1c(SCC(O)COc2ccc3ccccc3c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-14-28-24(19-9-11-22(30-2)12-10-19)26-27-25(28)32-17-21(29)16-31-23-13-8-18-6-4-5-7-20(18)15-23/h3-13,15,21,29H,1,14,16-17H2,2H3
InChIKeyIZOAWOFKCCDRHY-UHFFFAOYSA-N
XLogP4.82
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24593277
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 78661775
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 45355976
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7556038
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41483562
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7813876
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 52503254

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol (CID 24597130) is 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol is C=CCn1c(SCC(O)COc2ccc3ccccc3c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol?
The InChIKey is IZOAWOFKCCDRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-14-28-24(19-9-11-22(30-2)12-10-19)26-27-25(28)32-17-21(29)16-31-23-13-8-18-6-4-5-7-20(18)15-23/h3-13,15,21,29H,1,14,16-17H2,2H3.
What are the key properties of 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol?
1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 447.56 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 24597130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).