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

C17H18FN5OS — CID 42594571

IUPAC1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2cn(Cc3ccccc3F)nn2)cs1
InChIInChI=1S/C17H18FN5OS/c1-11(2)17-20-13(10-25-17)7-19-16(24)15-9-23(22-21-15)8-12-5-3-4-6-14(12)18/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)
InChIKeyMARSAUPAQFUXAC-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.98
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 42594571) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID42594571
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
SMILESCC(C)c1nc(CNC(=O)c2cn(Cc3ccccc3F)nn2)cs1
InChIInChI=1S/C17H18FN5OS/c1-11(2)17-20-13(10-25-17)7-19-16(24)15-9-23(22-21-15)8-12-5-3-4-6-14(12)18/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)
InChIKeyMARSAUPAQFUXAC-UHFFFAOYSA-N
XLogP2.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide (CID 42594571) is 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide is CC(C)c1nc(CNC(=O)c2cn(Cc3ccccc3F)nn2)cs1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is MARSAUPAQFUXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-11(2)17-20-13(10-25-17)7-19-16(24)15-9-23(22-21-15)8-12-5-3-4-6-14(12)18/h3-6,9-11H,7-8H2,1-2H3,(H,19,24).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42594571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).