4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

C16H14FN5OS — CID 71117146

IUPAC4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1ccncc1)C(=O)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN5OS/c1-21(10-11-6-8-18-9-7-11)15(23)14-19-20-16(24)22(14)13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,20,24)
InChIKeyXPKDBQFLCOIJCX-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.74
Rot. Bonds4

About 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide

4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (PubChem CID 71117146) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
PubChem CID71117146
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
SMILESCN(Cc1ccncc1)C(=O)c1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN5OS/c1-21(10-11-6-8-18-9-7-11)15(23)14-19-20-16(24)22(14)13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,20,24)
InChIKeyXPKDBQFLCOIJCX-UHFFFAOYSA-N
XLogP2.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide (CID 71117146) is 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is CN(Cc1ccncc1)C(=O)c1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XPKDBQFLCOIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5OS/c1-21(10-11-6-8-18-9-7-11)15(23)14-19-20-16(24)22(14)13-4-2-12(17)3-5-13/h2-9H,10H2,1H3,(H,20,24).
What are the key properties of 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide?
4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71117146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).