3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C19H19N3O2S — CID 40631143

IUPAC3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O2S/c1-4-13-25-19-21-20-18(16-7-5-6-8-17(16)24-3)22(19)14-9-11-15(23-2)12-10-14/h4-12H,1,13H2,2-3H3
InChIKeyYIVLRDJXRYCZMH-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.23
Rot. Bonds7

About 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 40631143) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID40631143
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O2S/c1-4-13-25-19-21-20-18(16-7-5-6-8-17(16)24-3)22(19)14-9-11-15(23-2)12-10-14/h4-12H,1,13H2,2-3H3
InChIKeyYIVLRDJXRYCZMH-UHFFFAOYSA-N
XLogP4.23
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
5-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112782438
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1139937
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
6-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55478965

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 40631143) is 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is YIVLRDJXRYCZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-13-25-19-21-20-18(16-7-5-6-8-17(16)24-3)22(19)14-9-11-15(23-2)12-10-14/h4-12H,1,13H2,2-3H3.
What are the key properties of 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 353.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 40631143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).