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

C18H14FN5OS — CID 1046265

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C18H14FN5OS/c1-25-16-5-3-2-4-15(16)24-17(22-23-18(24)26)14-10-13(20-21-14)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21)(H,23,26)
InChIKeyJBCVEFQXRQHWTG-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.13
Rot. Bonds4

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

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1046265) has the molecular formula C18H14FN5OS and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1046265
Molecular FormulaC18H14FN5OS
Molecular Weight367.41 g/mol
Exact Mass367.09
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C18H14FN5OS/c1-25-16-5-3-2-4-15(16)24-17(22-23-18(24)26)14-10-13(20-21-14)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21)(H,23,26)
InChIKeyJBCVEFQXRQHWTG-UHFFFAOYSA-N
XLogP4.13
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1046265) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(-c2cc(-c3ccc(F)cc3)n[nH]2)n[nH]c1=S.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JBCVEFQXRQHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS/c1-25-16-5-3-2-4-15(16)24-17(22-23-18(24)26)14-10-13(20-21-14)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21)(H,23,26).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1046265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).