(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine

C18H23N5O2S — CID 97453985

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1nc(-c2csc(C)n2)nc1C[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23N5O2S/c1-5-23-17(21-18(22-23)14-10-26-11(2)20-14)9-13(19)12-6-7-15(24-3)16(8-12)25-4/h6-8,10,13H,5,9,19H2,1-4H3/t13-/m0/s1
InChIKeyMPCRYCAYPCCIRM-ZDUSSCGKSA-N
MW373.48 g/mol
LogP2.99
Rot. Bonds7

About (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine

(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 97453985) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID97453985
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1nc(-c2csc(C)n2)nc1C[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23N5O2S/c1-5-23-17(21-18(22-23)14-10-26-11(2)20-14)9-13(19)12-6-7-15(24-3)16(8-12)25-4/h6-8,10,13H,5,9,19H2,1-4H3/t13-/m0/s1
InChIKeyMPCRYCAYPCCIRM-ZDUSSCGKSA-N
XLogP2.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 105141242
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
1-(3-bromo-4-methoxyphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002735
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1R)-1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethanamine
CID 42058451
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 104998862
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1-(3-methoxy-4-methylphenyl)-2-(1-propylimidazol-2-yl)ethanamine
CID 105012377
1-(3,4-dimethoxyphenyl)-2-(4,5-dimethylimidazol-1-yl)ethanamine
CID 62351977
2-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 62606810
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine (CID 97453985) is (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine is CCn1nc(-c2csc(C)n2)nc1C[C@H](N)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is MPCRYCAYPCCIRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-5-23-17(21-18(22-23)14-10-26-11(2)20-14)9-13(19)12-6-7-15(24-3)16(8-12)25-4/h6-8,10,13H,5,9,19H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine?
(1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 373.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 97453985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).