5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C12H17N5S — CID 113384435

IUPAC5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCc1ccc(N)cc1
InChIInChI=1S/C12H17N5S/c1-17-11(14)15-16-12(17)18-8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3,(H2,14,15)
InChIKeyOTYWQEDMZZHZBY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.70
Rot. Bonds5

About 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 113384435) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID113384435
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCc1ccc(N)cc1
InChIInChI=1S/C12H17N5S/c1-17-11(14)15-16-12(17)18-8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3,(H2,14,15)
InChIKeyOTYWQEDMZZHZBY-UHFFFAOYSA-N
XLogP1.70
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 113384435) is 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCCc1ccc(N)cc1.
What is the InChIKey of 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is OTYWQEDMZZHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-17-11(14)15-16-12(17)18-8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3,(H2,14,15).
What are the key properties of 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 263.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 113384435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).