2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline

C16H22N4O — CID 7177817

IUPAC2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccc(C)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H22N4O/c1-12-7-8-14(21-2)13(10-12)17-11-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10,17H,3-6,9,11H2,1-2H3
InChIKeyFGNYYVOYPMUOSX-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.93
Rot. Bonds4

About 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline

2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7177817) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7177817
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccc(C)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H22N4O/c1-12-7-8-14(21-2)13(10-12)17-11-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10,17H,3-6,9,11H2,1-2H3
InChIKeyFGNYYVOYPMUOSX-UHFFFAOYSA-N
XLogP2.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline with MolForge

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Related Compounds

3-methoxy-N-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)aniline
CID 2386043
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1511958
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1-(2-methoxyphenyl)-4-methyl-
CID 3041414
4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-1-(p-methoxyphenyl)-4-methyl-
CID 3041415
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177804
1-(4-Fluorophenyl)-3-(2-methoxyphenyl)-1-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}methyl)urea
CID 7267308
5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267320
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
2,4-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177805
3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 56703449
4-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
CID 56717122
1-(2-Methoxyphenyl)-3-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)urea
CID 91906815

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7177817) is 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is COc1ccc(C)cc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is FGNYYVOYPMUOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-7-8-14(21-2)13(10-12)17-11-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10,17H,3-6,9,11H2,1-2H3.
What are the key properties of 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 286.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 7177817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).