3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine

C13H19N5S — CID 28916028

IUPAC3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C)c(Cc2nnc(SCCN)n2N)c1
InChIInChI=1S/C13H19N5S/c1-9-3-4-10(2)11(7-9)8-12-16-17-13(18(12)15)19-6-5-14/h3-4,7H,5-6,8,14-15H2,1-2H3
InChIKeyYNRFPETYBFGVOV-UHFFFAOYSA-N
MW277.40 g/mol
LogP1.25
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine

3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 28916028) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID28916028
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C)c(Cc2nnc(SCCN)n2N)c1
InChIInChI=1S/C13H19N5S/c1-9-3-4-10(2)11(7-9)8-12-16-17-13(18(12)15)19-6-5-14/h3-4,7H,5-6,8,14-15H2,1-2H3
InChIKeyYNRFPETYBFGVOV-UHFFFAOYSA-N
XLogP1.25
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-aminoethylsulfanyl)-5-(2-phenylethyl)-1,2,4-triazol-4-amine
CID 28916016
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9451771
3-[(2,4-dimethylphenoxy)methyl]-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 9062634
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 2365136
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
CID 28915797
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine (CID 28916028) is 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine is Cc1ccc(C)c(Cc2nnc(SCCN)n2N)c1.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is YNRFPETYBFGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-9-3-4-10(2)11(7-9)8-12-16-17-13(18(12)15)19-6-5-14/h3-4,7H,5-6,8,14-15H2,1-2H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine?
3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 277.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 28916028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).