2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide

C11H11ClFN5O — CID 100756525

IUPAC2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnc(CNC(=O)c2cc(Cl)cc(F)c2N)n1
InChIInChI=1S/C11H11ClFN5O/c1-18-5-16-9(17-18)4-15-11(19)7-2-6(12)3-8(13)10(7)14/h2-3,5H,4,14H2,1H3,(H,15,19)
InChIKeyCVLLOPPRYVAJTQ-UHFFFAOYSA-N
MW283.69 g/mol
LogP1.12
Rot. Bonds3

About 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide

2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 100756525) has the molecular formula C11H11ClFN5O and a molecular weight of 283.69 g/mol. Its IUPAC name is 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID100756525
Molecular FormulaC11H11ClFN5O
Molecular Weight283.69 g/mol
Exact Mass283.06
IUPAC Name2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnc(CNC(=O)c2cc(Cl)cc(F)c2N)n1
InChIInChI=1S/C11H11ClFN5O/c1-18-5-16-9(17-18)4-15-11(19)7-2-6(12)3-8(13)10(7)14/h2-3,5H,4,14H2,1H3,(H,15,19)
InChIKeyCVLLOPPRYVAJTQ-UHFFFAOYSA-N
XLogP1.12
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 100756525) is 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cn1cnc(CNC(=O)c2cc(Cl)cc(F)c2N)n1.
What is the InChIKey of 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is CVLLOPPRYVAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O/c1-18-5-16-9(17-18)4-15-11(19)7-2-6(12)3-8(13)10(7)14/h2-3,5H,4,14H2,1H3,(H,15,19).
What are the key properties of 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 283.69 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 100756525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).