3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine

C13H16N4S — CID 16756267

IUPAC3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C13H16N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyWOPRTLSOSFDJHX-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.61
Rot. Bonds5

About 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine

3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine (PubChem CID 16756267) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
PubChem CID16756267
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C13H16N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,14,15,16,17)
InChIKeyWOPRTLSOSFDJHX-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine (CID 16756267) is 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine is CC(C)=CCSc1n[nH]c(Nc2ccccc2)n1.
What is the InChIKey of 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The InChIKey is WOPRTLSOSFDJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine has a molecular weight of 260.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).