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

C13H18N4S — CID 55225297

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(CN)Sc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4S/c1-9-5-4-6-11(7-9)12(8-14)18-13-16-15-10(2)17(13)3/h4-7,12H,8,14H2,1-3H3
InChIKeyWNKYIYRCRGJBJY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.22
Rot. Bonds4

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine (PubChem CID 55225297) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
PubChem CID55225297
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(CN)Sc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4S/c1-9-5-4-6-11(7-9)12(8-14)18-13-16-15-10(2)17(13)3/h4-7,12H,8,14H2,1-3H3
InChIKeyWNKYIYRCRGJBJY-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)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

2-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 55222832
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-thiophen-2-ylethanamine
CID 63538093
3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882149
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-1-amine
CID 63538423
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
CID 7872304
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
CID 115478390
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
CID 64628643
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 63537729
2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 55016371
2-[(2-chlorophenyl)methylsulfanyl]-2-(3-methylphenyl)ethanamine
CID 103288338
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
CID 79517455

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine (CID 55225297) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine is Cc1cccc(C(CN)Sc2nnc(C)n2C)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine?
The InChIKey is WNKYIYRCRGJBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-5-4-6-11(7-9)12(8-14)18-13-16-15-10(2)17(13)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]-2-(3-methylphenyl)ethanamine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine has a molecular weight of 262.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 55225297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).