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

C15H20N4O3S — CID 662608

IUPAC3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N
InChIInChI=1S/C15H20N4O3S/c1-9(2)8-23-15-18-17-14(19(15)16)10-6-11(20-3)13(22-5)12(7-10)21-4/h6-7H,1,8,16H2,2-5H3
InChIKeySEQHMFBIYJGHBY-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.35
Rot. Bonds7

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

3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 662608) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID662608
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N
InChIInChI=1S/C15H20N4O3S/c1-9(2)8-23-15-18-17-14(19(15)16)10-6-11(20-3)13(22-5)12(7-10)21-4/h6-7H,1,8,16H2,2-5H3
InChIKeySEQHMFBIYJGHBY-UHFFFAOYSA-N
XLogP2.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine (CID 662608) is 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is SEQHMFBIYJGHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-9(2)8-23-15-18-17-14(19(15)16)10-6-11(20-3)13(22-5)12(7-10)21-4/h6-7H,1,8,16H2,2-5H3.
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 336.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 662608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).