3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide

C18H17FN6O3 — CID 138753623

IUPAC3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1
InChIInChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)
InChIKeyIKMWNWITXAECMQ-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.80
Rot. Bonds5

About 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide

3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide (PubChem CID 138753623) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
PubChem CID138753623
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1
InChIInChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24)
InChIKeyIKMWNWITXAECMQ-UHFFFAOYSA-N
XLogP1.80
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 707935
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2,6-dimethoxybenzamide
CID 3791556
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2-methoxybenzamide
CID 707927
N-{5-[(2-methoxybenzyl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}propanamide
CID 8071616
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-4-methoxybenzamide
CID 930814
ethyl 3-(5-amino-1-(2-fluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52943672
2-methoxy-N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2933665
[3,5-bis(benzylamino)-1H-1,2,4-triazol-1-yl](2-methoxyphenyl)methanone
CID 2978627
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 5159998
N-[3-(4-Fluorobenzamido)-1-phenyl-1H-1,2,4-triazol-5-YL]-4-methoxybenzamide
CID 22331264
N-[[2-(difluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 17543433
2-(difluoromethoxy)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049146

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide (CID 138753623) is 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3OC)n2)c1.
What is the InChIKey of 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The InChIKey is IKMWNWITXAECMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-21-15(26)10-5-3-6-11(9-10)22-18-23-17(20)25(24-18)16(27)14-12(19)7-4-8-13(14)28-2/h3-9H,1-2H3,(H,21,26)(H3,20,22,23,24).
What are the key properties of 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide has a molecular weight of 384.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-1-(2-fluoro-6-methoxybenzoyl)-1,2,4-triazol-3-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 138753623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).