3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine

C12H14N4S — CID 933254

IUPAC3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C12H14N4S/c1-9(2)8-17-12-15-14-11(16(12)13)10-6-4-3-5-7-10/h3-7H,1,8,13H2,2H3
InChIKeyFORMOWLRVJCQEU-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.33
Rot. Bonds4

About 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine

3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 933254) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine
PubChem CID933254
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C12H14N4S/c1-9(2)8-17-12-15-14-11(16(12)13)10-6-4-3-5-7-10/h3-7H,1,8,13H2,2H3
InChIKeyFORMOWLRVJCQEU-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
4-(Ethylthio)-6-phenyl-1,3,5-triazin-2-amine
CID 44420099
5-(3-Chlorophenyl)-3-(2-methylprop-2-enylthio)-1,2,4-triazole-4-ylamine
CID 663129
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine (CID 933254) is 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2ccccc2)n1N.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is FORMOWLRVJCQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-9(2)8-17-12-15-14-11(16(12)13)10-6-4-3-5-7-10/h3-7H,1,8,13H2,2H3.
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 246.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanyl)-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 933254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).