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

C16H22N4 — CID 7177814

IUPAC3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1cc(C)cc(NCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C16H22N4/c1-12-8-13(2)10-14(9-12)17-11-16-19-18-15-6-4-3-5-7-20(15)16/h8-10,17H,3-7,11H2,1-2H3
InChIKeyBWNVQUPBWXLJDN-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.23
Rot. Bonds3

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

3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7177814) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7177814
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1cc(C)cc(NCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C16H22N4/c1-12-8-13(2)10-14(9-12)17-11-16-19-18-15-6-4-3-5-7-20(15)16/h8-10,17H,3-7,11H2,1-2H3
InChIKeyBWNVQUPBWXLJDN-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7177814) is 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Cc1cc(C)cc(NCc2nnc3n2CCCCC3)c1.
What is the InChIKey of 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is BWNVQUPBWXLJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-8-13(2)10-14(9-12)17-11-16-19-18-15-6-4-3-5-7-20(15)16/h8-10,17H,3-7,11H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 270.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 7177814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).