3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C20H24FN5S — CID 2745000

IUPAC3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)n1C
InChIInChI=1S/C20H24FN5S/c1-6-11-27-19-23-22-18(25(19)5)16-12-17(20(2,3)4)24-26(16)13-14-7-9-15(21)10-8-14/h6-10,12H,1,11,13H2,2-5H3
InChIKeyBDJITWCRAXMYTB-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.44
Rot. Bonds6

About 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2745000) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID2745000
Molecular FormulaC20H24FN5S
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)n1C
InChIInChI=1S/C20H24FN5S/c1-6-11-27-19-23-22-18(25(19)5)16-12-17(20(2,3)4)24-26(16)13-14-7-9-15(21)10-8-14/h6-10,12H,1,11,13H2,2-5H3
InChIKeyBDJITWCRAXMYTB-UHFFFAOYSA-N
XLogP4.44
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2745000) is 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)n1C.
What is the InChIKey of 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is BDJITWCRAXMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-6-11-27-19-23-22-18(25(19)5)16-12-17(20(2,3)4)24-26(16)13-14-7-9-15(21)10-8-14/h6-10,12H,1,11,13H2,2-5H3.
What are the key properties of 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 385.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2745000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).