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

C15H20N4O — CID 7177804

IUPAC2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4O/c1-20-13-8-5-4-7-12(13)16-11-15-18-17-14-9-3-2-6-10-19(14)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3
InChIKeyCKZRPVHYDZCOPZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds4

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

2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7177804) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7177804
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4O/c1-20-13-8-5-4-7-12(13)16-11-15-18-17-14-9-3-2-6-10-19(14)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3
InChIKeyCKZRPVHYDZCOPZ-UHFFFAOYSA-N
XLogP2.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7177804) is 2-methoxy-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-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is COc1ccccc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is CKZRPVHYDZCOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-20-13-8-5-4-7-12(13)16-11-15-18-17-14-9-3-2-6-10-19(14)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3.
What are the key properties of 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 272.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 7177804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).