1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide

C17H13FN6OS — CID 55975691

IUPAC1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(-c3cccs3)[nH]n2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN6OS/c1-10-16(22-23-24(10)12-6-4-11(18)5-7-12)17(25)19-15-9-13(20-21-15)14-3-2-8-26-14/h2-9H,1H3,(H2,19,20,21,25)
InChIKeyUBMAFVFCLXVYBB-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide (PubChem CID 55975691) has the molecular formula C17H13FN6OS and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide
PubChem CID55975691
Molecular FormulaC17H13FN6OS
Molecular Weight368.40 g/mol
Exact Mass368.09
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(-c3cccs3)[nH]n2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN6OS/c1-10-16(22-23-24(10)12-6-4-11(18)5-7-12)17(25)19-15-9-13(20-21-15)14-3-2-8-26-14/h2-9H,1H3,(H2,19,20,21,25)
InChIKeyUBMAFVFCLXVYBB-UHFFFAOYSA-N
XLogP3.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide (CID 55975691) is 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cc(-c3cccs3)[nH]n2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide?
The InChIKey is UBMAFVFCLXVYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6OS/c1-10-16(22-23-24(10)12-6-4-11(18)5-7-12)17(25)19-15-9-13(20-21-15)14-3-2-8-26-14/h2-9H,1H3,(H2,19,20,21,25).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 55975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).