3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole

C15H21N3O3S — CID 60608081

IUPAC3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCCn1c(SC)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-19-9-5-8-18-14(16-17-15(18)22-4)11-6-7-12(20-2)13(10-11)21-3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyGQKVLBUADZLNGD-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.72
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole

3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 60608081) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID60608081
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCCn1c(SC)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-19-9-5-8-18-14(16-17-15(18)22-4)11-6-7-12(20-2)13(10-11)21-3/h6-7,10H,5,8-9H2,1-4H3
InChIKeyGQKVLBUADZLNGD-UHFFFAOYSA-N
XLogP2.72
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948066
5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36811259
4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 3228103
4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 34512877
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46606610
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46606585
ethyl 6-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27944009
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
2-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethyl-dimethylazanium
CID 7435589
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole (CID 60608081) is 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole is COCCCn1c(SC)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is GQKVLBUADZLNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-19-9-5-8-18-14(16-17-15(18)22-4)11-6-7-12(20-2)13(10-11)21-3/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole?
3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 323.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 60608081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).