3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

C14H18N4O2S — CID 662712

IUPAC3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIInChI=1S/C14H18N4O2S/c1-9(2)8-21-14-17-16-13(18(14)15)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1,8,15H2,2-4H3
InChIKeyYQQPLJOUMGMLIW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.34
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 662712) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID662712
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIInChI=1S/C14H18N4O2S/c1-9(2)8-21-14-17-16-13(18(14)15)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1,8,15H2,2-4H3
InChIKeyYQQPLJOUMGMLIW-UHFFFAOYSA-N
XLogP2.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.34
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

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(3,4-Dimethoxyphenyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163969
BMCL181297 Compound 5F
CID 17757146
6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662965
6-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3435529
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3492181
6-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3548051
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
6-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1499306
triazolothiadiazine, 5D
CID 17757132
3-(2,4-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757139
6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 44142087

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 662712) is 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is YQQPLJOUMGMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(2)8-21-14-17-16-13(18(14)15)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1,8,15H2,2-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 306.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).