3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

C15H15FN6S — CID 4870805

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1N
InChIInChI=1S/C15H15FN6S/c1-9(2)8-23-15-21-20-14(22(15)17)13-7-12(18-19-13)10-3-5-11(16)6-4-10/h3-7H,1,8,17H2,2H3,(H,18,19)
InChIKeyYAOBGPSRYFJDQV-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.86
Rot. Bonds5

About 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 4870805) has the molecular formula C15H15FN6S and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID4870805
Molecular FormulaC15H15FN6S
Molecular Weight330.39 g/mol
Exact Mass330.11
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1N
InChIInChI=1S/C15H15FN6S/c1-9(2)8-23-15-21-20-14(22(15)17)13-7-12(18-19-13)10-3-5-11(16)6-4-10/h3-7H,1,8,17H2,2H3,(H,18,19)
InChIKeyYAOBGPSRYFJDQV-UHFFFAOYSA-N
XLogP2.86
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 4909725
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4974004
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 4901861
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4908359
ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4974090

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 4870805) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1N.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is YAOBGPSRYFJDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6S/c1-9(2)8-23-15-21-20-14(22(15)17)13-7-12(18-19-13)10-3-5-11(16)6-4-10/h3-7H,1,8,17H2,2H3,(H,18,19).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 330.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 4870805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).