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

C12H13FN4S — CID 932028

IUPAC3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C12H13FN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-3-5-10(13)6-4-9/h3-6H,1,7,14H2,2H3
InChIKeyLAVRFHWRHXJVQG-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.47
Rot. Bonds4

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

3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 932028) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID932028
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C12H13FN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-3-5-10(13)6-4-9/h3-6H,1,7,14H2,2H3
InChIKeyLAVRFHWRHXJVQG-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.47
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

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 4870805
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
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7989596
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 78589473
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7989648
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78764782
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7989620

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 932028) is 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is LAVRFHWRHXJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-3-5-10(13)6-4-9/h3-6H,1,7,14H2,2H3.
What are the key properties of 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 264.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 932028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).