1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide

C14H14FN7OS — CID 42098052

IUPAC1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C14H14FN7OS/c15-11-3-1-10(2-4-11)8-22-9-12(18-21-22)14(23)16-5-6-24-13-7-17-20-19-13/h1-4,7,9H,5-6,8H2,(H,16,23)(H,17,19,20)
InChIKeyMWCRWZUPHJIAMZ-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.11
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide (PubChem CID 42098052) has the molecular formula C14H14FN7OS and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide
PubChem CID42098052
Molecular FormulaC14H14FN7OS
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C14H14FN7OS/c15-11-3-1-10(2-4-11)8-22-9-12(18-21-22)14(23)16-5-6-24-13-7-17-20-19-13/h1-4,7,9H,5-6,8H2,(H,16,23)(H,17,19,20)
InChIKeyMWCRWZUPHJIAMZ-UHFFFAOYSA-N
XLogP1.11
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide (CID 42098052) is 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide is O=C(NCCSc1cn[nH]n1)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide?
The InChIKey is MWCRWZUPHJIAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN7OS/c15-11-3-1-10(2-4-11)8-22-9-12(18-21-22)14(23)16-5-6-24-13-7-17-20-19-13/h1-4,7,9H,5-6,8H2,(H,16,23)(H,17,19,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 42098052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).