5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C18H12ClFN6O2S — CID 24987989

IUPAC5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccncc3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C18H12ClFN6O2S/c19-16-4-3-15(29-16)18(28)22-8-11-10-26(24-23-11)14-2-1-12(7-13(14)20)25-6-5-21-9-17(25)27/h1-7,9-10H,8H2,(H,22,28)
InChIKeyUXDFFJQWRALQBE-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.60
Rot. Bonds5

About 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24987989) has the molecular formula C18H12ClFN6O2S and a molecular weight of 430.85 g/mol. Its IUPAC name is 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24987989
Molecular FormulaC18H12ClFN6O2S
Molecular Weight430.85 g/mol
Exact Mass430.04
IUPAC Name5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-n3ccncc3=O)cc2F)nn1)c1ccc(Cl)s1
InChIInChI=1S/C18H12ClFN6O2S/c19-16-4-3-15(29-16)18(28)22-8-11-10-26(24-23-11)14-2-1-12(7-13(14)20)25-6-5-21-9-17(25)27/h1-7,9-10H,8H2,(H,22,28)
InChIKeyUXDFFJQWRALQBE-UHFFFAOYSA-N
XLogP2.60
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24987989) is 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(-n3ccncc3=O)cc2F)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is UXDFFJQWRALQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O2S/c19-16-4-3-15(29-16)18(28)22-8-11-10-26(24-23-11)14-2-1-12(7-13(14)20)25-6-5-21-9-17(25)27/h1-7,9-10H,8H2,(H,22,28).
What are the key properties of 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 430.85 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24987989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).