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

C24H27ClN4O3 — CID 41489212

IUPAC3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C24H27ClN4O3/c1-3-12-32-22-19(25)14-17(15-20(22)31-2)24(30)26-18-9-7-8-16(13-18)23-28-27-21-10-5-4-6-11-29(21)23/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,30)
InChIKeyYDCQLNIFQVOUHK-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.37
Rot. Bonds7

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

3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 41489212) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID41489212
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC
InChIInChI=1S/C24H27ClN4O3/c1-3-12-32-22-19(25)14-17(15-20(22)31-2)24(30)26-18-9-7-8-16(13-18)23-28-27-21-10-5-4-6-11-29(21)23/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,30)
InChIKeyYDCQLNIFQVOUHK-UHFFFAOYSA-N
XLogP5.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
CID 55539465
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5-dimethoxybenzamide
CID 30603699
6-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 41489560
2-methoxy-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9373778
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 41489212) is 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is CCCOc1c(Cl)cc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1OC.
What is the InChIKey of 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is YDCQLNIFQVOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-3-12-32-22-19(25)14-17(15-20(22)31-2)24(30)26-18-9-7-8-16(13-18)23-28-27-21-10-5-4-6-11-29(21)23/h7-9,13-15H,3-6,10-12H2,1-2H3,(H,26,30).
What are the key properties of 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 454.96 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-propoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 41489212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).