1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide

C16H16FN5OS — CID 26405404

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cs1
InChIInChI=1S/C16H16FN5OS/c1-11-18-13(10-24-11)8-21(2)16(23)15-9-22(20-19-15)7-12-5-3-4-6-14(12)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZQSZICSVJRFYRP-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 26405404) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID26405404
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1nc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cs1
InChIInChI=1S/C16H16FN5OS/c1-11-18-13(10-24-11)8-21(2)16(23)15-9-22(20-19-15)7-12-5-3-4-6-14(12)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyZQSZICSVJRFYRP-UHFFFAOYSA-N
XLogP2.50
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide (CID 26405404) is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide is Cc1nc(CN(C)C(=O)c2cn(Cc3ccccc3F)nn2)cs1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is ZQSZICSVJRFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-11-18-13(10-24-11)8-21(2)16(23)15-9-22(20-19-15)7-12-5-3-4-6-14(12)17/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 26405404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).