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

C15H20N4 — CID 2310793

IUPAC4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
InChIKeyOPHPDLOQUPTISP-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.93
Rot. Bonds3

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

4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 2310793) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID2310793
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
InChIKeyOPHPDLOQUPTISP-UHFFFAOYSA-N
XLogP2.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 2310793) is 4-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 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Cc1ccc(NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is OPHPDLOQUPTISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3.
What are the key properties of 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 256.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 2310793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).