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

C15H19ClN4 — CID 7267332

IUPAC3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccc(NCc2nnc3n2CCCCC3)cc1Cl
InChIInChI=1S/C15H19ClN4/c1-11-6-7-12(9-13(11)16)17-10-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyBLXWYMVNDUBDDF-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.58
Rot. Bonds3

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

3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7267332) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7267332
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCc1ccc(NCc2nnc3n2CCCCC3)cc1Cl
InChIInChI=1S/C15H19ClN4/c1-11-6-7-12(9-13(11)16)17-10-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyBLXWYMVNDUBDDF-UHFFFAOYSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7267332) is 3-chloro-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 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Cc1ccc(NCc2nnc3n2CCCCC3)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is BLXWYMVNDUBDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-11-6-7-12(9-13(11)16)17-10-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
3-chloro-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 290.80 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 7267332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).