3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

C15H17N5O2S2 — CID 2496079

IUPAC3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(N)n3)cs2)cc1OC
InChIInChI=1S/C15H17N5O2S2/c1-3-22-11-5-4-9(6-12(11)21-2)13-17-10(7-23-13)8-24-15-18-14(16)19-20-15/h4-7H,3,8H2,1-2H3,(H3,16,18,19,20)
InChIKeyPRXVQUUANSJKMU-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.21
Rot. Bonds7

About 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2496079) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID2496079
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(N)n3)cs2)cc1OC
InChIInChI=1S/C15H17N5O2S2/c1-3-22-11-5-4-9(6-12(11)21-2)13-17-10(7-23-13)8-24-15-18-14(16)19-20-15/h4-7H,3,8H2,1-2H3,(H3,16,18,19,20)
InChIKeyPRXVQUUANSJKMU-UHFFFAOYSA-N
XLogP3.21
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 2496079) is 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is CCOc1ccc(-c2nc(CSc3n[nH]c(N)n3)cs2)cc1OC.
What is the InChIKey of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PRXVQUUANSJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-3-22-11-5-4-9(6-12(11)21-2)13-17-10(7-23-13)8-24-15-18-14(16)19-20-15/h4-7H,3,8H2,1-2H3,(H3,16,18,19,20).
What are the key properties of 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 363.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2496079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).