3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine

C13H19N5S — CID 28915638

IUPAC3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
SMILESCC(C)Cc1nnc(SCc2ccc(N)cc2)n1N
InChIInChI=1S/C13H19N5S/c1-9(2)7-12-16-17-13(18(12)15)19-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14-15H2,1-2H3
InChIKeyMALOEBWMNIAUIO-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.06
Rot. Bonds5

About 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine

3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine (PubChem CID 28915638) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
PubChem CID28915638
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
SMILESCC(C)Cc1nnc(SCc2ccc(N)cc2)n1N
InChIInChI=1S/C13H19N5S/c1-9(2)7-12-16-17-13(18(12)15)19-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14-15H2,1-2H3
InChIKeyMALOEBWMNIAUIO-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-(3-aminopropylsulfanyl)-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915799
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
CID 28915615
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
3-[(4-amino-2-bromophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
CID 95910906
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-4-amine
CID 95922161
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine (CID 28915638) is 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine is CC(C)Cc1nnc(SCc2ccc(N)cc2)n1N.
What is the InChIKey of 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine?
The InChIKey is MALOEBWMNIAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-9(2)7-12-16-17-13(18(12)15)19-8-10-3-5-11(14)6-4-10/h3-6,9H,7-8,14-15H2,1-2H3.
What are the key properties of 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine?
3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine has a molecular weight of 277.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 28915638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).