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

C13H18N4S — CID 16756266

IUPAC3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC(C)CCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C13H18N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyPWPQAPSFKTYRLI-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.69
Rot. Bonds6

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

3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine (PubChem CID 16756266) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
PubChem CID16756266
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCC(C)CCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C13H18N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyPWPQAPSFKTYRLI-UHFFFAOYSA-N
XLogP3.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine (CID 16756266) is 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine is CC(C)CCSc1n[nH]c(Nc2ccccc2)n1.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
The InChIKey is PWPQAPSFKTYRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10(2)8-9-18-13-15-12(16-17-13)14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine?
3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine has a molecular weight of 262.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-N-phenyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).