2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine

C13H18N4OS — CID 64628643

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)CSc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4OS/c1-9-15-16-13(17(9)2)19-8-12(14)10-5-4-6-11(7-10)18-3/h4-7,12H,8,14H2,1-3H3
InChIKeyPWHKXQSGUROKIO-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.92
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 64628643) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID64628643
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)CSc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4OS/c1-9-15-16-13(17(9)2)19-8-12(14)10-5-4-6-11(7-10)18-3/h4-7,12H,8,14H2,1-3H3
InChIKeyPWHKXQSGUROKIO-UHFFFAOYSA-N
XLogP1.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 107525083
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64627842
1-(3-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64650593
2-(2-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanamine
CID 64621667
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
2-(3-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 62336890
2-(4-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 16791340
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
2-(2,2-difluoroethoxy)-1-(3-methoxyphenyl)ethanamine
CID 82004138
3-(3-methoxyphenyl)-4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazole
CID 47502217

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine (CID 64628643) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(N)CSc2nnc(C)n2C)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is PWHKXQSGUROKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-15-16-13(17(9)2)19-8-12(14)10-5-4-6-11(7-10)18-3/h4-7,12H,8,14H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 278.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 64628643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).