2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C20H19FN4O — CID 2669747

IUPAC2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1F
InChIInChI=1S/C20H19FN4O/c21-17-7-4-3-6-16(17)20(26)22-15-11-9-14(10-12-15)19-24-23-18-8-2-1-5-13-25(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,26)
InChIKeyITZMYGRHWKETLH-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.06
Rot. Bonds3

About 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 2669747) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID2669747
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1F
InChIInChI=1S/C20H19FN4O/c21-17-7-4-3-6-16(17)20(26)22-15-11-9-14(10-12-15)19-24-23-18-8-2-1-5-13-25(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,26)
InChIKeyITZMYGRHWKETLH-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 16031691
(E)-3-(2-chlorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 2386312
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2540336
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2595061
4-[[2-[5-(2-fluorophenyl)tetrazol-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 16013929
(E)-3-pyridin-3-yl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 25519181
3-((4-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl)imino)indolin-2-one
CID 135415471
4-[[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
CID 164618574
4-[[2-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
CID 164623118
3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2086049

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 2669747) is 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is ITZMYGRHWKETLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-17-7-4-3-6-16(17)20(26)22-15-11-9-14(10-12-15)19-24-23-18-8-2-1-5-13-25(18)19/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,26).
What are the key properties of 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 350.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 2669747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).