N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide

C9H7ClFN5O — CID 172654050

IUPACN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide
SMILESNc1nc(NC(=O)c2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C9H7ClFN5O/c10-4-1-2-5(6(11)3-4)7(17)13-9-14-8(12)15-16-9/h1-3H,(H4,12,13,14,15,16,17)
InChIKeyJGWUUNJEZAIPIR-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.43
Rot. Bonds2

About N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide

N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide (PubChem CID 172654050) has the molecular formula C9H7ClFN5O and a molecular weight of 255.64 g/mol. Its IUPAC name is N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide
PubChem CID172654050
Molecular FormulaC9H7ClFN5O
Molecular Weight255.64 g/mol
Exact Mass255.03
IUPAC NameN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide
SMILESNc1nc(NC(=O)c2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C9H7ClFN5O/c10-4-1-2-5(6(11)3-4)7(17)13-9-14-8(12)15-16-9/h1-3H,(H4,12,13,14,15,16,17)
InChIKeyJGWUUNJEZAIPIR-UHFFFAOYSA-N
XLogP1.43
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide?
The IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide (CID 172654050) is N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide?
The canonical SMILES for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide is Nc1nc(NC(=O)c2ccc(Cl)cc2F)n[nH]1.
What is the InChIKey of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide?
The InChIKey is JGWUUNJEZAIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5O/c10-4-1-2-5(6(11)3-4)7(17)13-9-14-8(12)15-16-9/h1-3H,(H4,12,13,14,15,16,17).
What are the key properties of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide?
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide has a molecular weight of 255.64 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-fluorobenzamide is sourced from PubChem (CID 172654050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).