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

C15H20N4 — CID 853537

IUPAC2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4/c1-12-7-4-5-8-13(12)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
InChIKeyQXPOSYFPGYAEHW-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.93
Rot. Bonds3

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

2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 853537) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID853537
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccccc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H20N4/c1-12-7-4-5-8-13(12)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
InChIKeyQXPOSYFPGYAEHW-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 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 853537) is 2-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-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Cc1ccccc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is QXPOSYFPGYAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-7-4-5-8-13(12)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-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
2-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 2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 853537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).