3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C15H13F4N5OS — CID 998720

IUPAC3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C15H13F4N5OS/c1-25-9-4-2-8(3-5-9)24-12(20-21-15(24)26)7-23-11(14(18)19)6-10(22-23)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,26)
InChIKeyJNWWMKZEIWMXBJ-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.06
Rot. Bonds6

About 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 998720) has the molecular formula C15H13F4N5OS and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID998720
Molecular FormulaC15H13F4N5OS
Molecular Weight387.36 g/mol
Exact Mass387.08
IUPAC Name3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)cc1
InChIInChI=1S/C15H13F4N5OS/c1-25-9-4-2-8(3-5-9)24-12(20-21-15(24)26)7-23-11(14(18)19)6-10(22-23)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,26)
InChIKeyJNWWMKZEIWMXBJ-UHFFFAOYSA-N
XLogP4.06
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 998720) is 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(Cn3nc(C(F)F)cc3C(F)F)n[nH]c2=S)cc1.
What is the InChIKey of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JNWWMKZEIWMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5OS/c1-25-9-4-2-8(3-5-9)24-12(20-21-15(24)26)7-23-11(14(18)19)6-10(22-23)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,26).
What are the key properties of 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 387.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).