N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine

C15H20N4O2S — CID 16755845

IUPACN-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1OC
InChIInChI=1S/C15H20N4O2S/c1-10(2)7-8-22-15-17-14(18-19-15)16-11-5-6-12(20-3)13(9-11)21-4/h5-7,9H,8H2,1-4H3,(H2,16,17,18,19)
InChIKeyCJLVTRJIXVLQPU-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.62
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16755845) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16755845
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1OC
InChIInChI=1S/C15H20N4O2S/c1-10(2)7-8-22-15-17-14(18-19-15)16-11-5-6-12(20-3)13(9-11)21-4/h5-7,9H,8H2,1-4H3,(H2,16,17,18,19)
InChIKeyCJLVTRJIXVLQPU-UHFFFAOYSA-N
XLogP3.62
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16755845) is N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is CJLVTRJIXVLQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10(2)7-8-22-15-17-14(18-19-15)16-11-5-6-12(20-3)13(9-11)21-4/h5-7,9H,8H2,1-4H3,(H2,16,17,18,19).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 320.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16755845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).