1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide

C16H17FN6OS — CID 46971003

IUPAC1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCSc2nccn2C)nnn1-c1ccccc1F
InChIInChI=1S/C16H17FN6OS/c1-11-14(20-21-23(11)13-6-4-3-5-12(13)17)15(24)18-8-10-25-16-19-7-9-22(16)2/h3-7,9H,8,10H2,1-2H3,(H,18,24)
InChIKeyOTOKHWZXTXZDMT-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.97
Rot. Bonds6

About 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide

1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide (PubChem CID 46971003) has the molecular formula C16H17FN6OS and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide
PubChem CID46971003
Molecular FormulaC16H17FN6OS
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Name1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCSc2nccn2C)nnn1-c1ccccc1F
InChIInChI=1S/C16H17FN6OS/c1-11-14(20-21-23(11)13-6-4-3-5-12(13)17)15(24)18-8-10-25-16-19-7-9-22(16)2/h3-7,9H,8,10H2,1-2H3,(H,18,24)
InChIKeyOTOKHWZXTXZDMT-UHFFFAOYSA-N
XLogP1.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide (CID 46971003) is 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide is Cc1c(C(=O)NCCSc2nccn2C)nnn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide?
The InChIKey is OTOKHWZXTXZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6OS/c1-11-14(20-21-23(11)13-6-4-3-5-12(13)17)15(24)18-8-10-25-16-19-7-9-22(16)2/h3-7,9H,8,10H2,1-2H3,(H,18,24).
What are the key properties of 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide?
1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carboxamide is sourced from PubChem (CID 46971003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).