2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

C15H18N4O — CID 43325960

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(c1nnc3n1CCCCC3)O2
InChIInChI=1S/C15H18N4O/c1-2-8-14-17-18-15(19(14)9-5-1)13-10-16-11-6-3-4-7-12(11)20-13/h3-4,6-7,13,16H,1-2,5,8-10H2
InChIKeyCJTOMWJVPKXGSE-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.55
Rot. Bonds1

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 43325960) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID43325960
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(c1nnc3n1CCCCC3)O2
InChIInChI=1S/C15H18N4O/c1-2-8-14-17-18-15(19(14)9-5-1)13-10-16-11-6-3-4-7-12(11)20-13/h3-4,6-7,13,16H,1-2,5,8-10H2
InChIKeyCJTOMWJVPKXGSE-UHFFFAOYSA-N
XLogP2.55
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine 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
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-methyl-
CID 14406027
4H-[1,2,4]Triazolo[3,4-c][1,4]benzoxazine
CID 24847205
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
2-methoxy-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177817
5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267320
N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
CID 71521624
N-cyclohexyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
CID 71521625
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-ethyl-
CID 24847209
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzoxazine, 1-(1-methylethyl)-
CID 24847211

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 43325960) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2c(c1)NCC(c1nnc3n1CCCCC3)O2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is CJTOMWJVPKXGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-8-14-17-18-15(19(14)9-5-1)13-10-16-11-6-3-4-7-12(11)20-13/h3-4,6-7,13,16H,1-2,5,8-10H2.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 270.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 43325960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).