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

C19H20N4S — CID 16756160

IUPAC3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1
InChIInChI=1S/C19H20N4S/c1-14(2)12-13-24-19-21-18(22-23-19)20-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyTYVISOOKEXZEEY-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.27
Rot. Bonds6

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

3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16756160) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16756160
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1
InChIInChI=1S/C19H20N4S/c1-14(2)12-13-24-19-21-18(22-23-19)20-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyTYVISOOKEXZEEY-UHFFFAOYSA-N
XLogP5.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
5-(benzylsulfanyl)-N-(4-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 9818391
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
5-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
CID 16129576
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
N-(4-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9862362
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9904508

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine (CID 16756160) is 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is CC(C)=CCSc1n[nH]c(Nc2ccccc2-c2ccccc2)n1.
What is the InChIKey of 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is TYVISOOKEXZEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-14(2)12-13-24-19-21-18(22-23-19)20-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine?
3-(3-methylbut-2-enylsulfanyl)-N-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 336.46 g/mol, XLogP of 5.27, 6 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-(2-phenylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16756160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).