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

C14H18N4 — CID 2310790

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H18N4/c1-3-7-12(8-4-1)15-11-14-17-16-13-9-5-2-6-10-18(13)14/h1,3-4,7-8,15H,2,5-6,9-11H2
InChIKeyOOJNELXWRKRYSI-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.62
Rot. Bonds3

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

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 2310790) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID2310790
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESc1ccc(NCc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C14H18N4/c1-3-7-12(8-4-1)15-11-14-17-16-13-9-5-2-6-10-18(13)14/h1,3-4,7-8,15H,2,5-6,9-11H2
InChIKeyOOJNELXWRKRYSI-UHFFFAOYSA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 2310790) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is c1ccc(NCc2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is OOJNELXWRKRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-3-7-12(8-4-1)15-11-14-17-16-13-9-5-2-6-10-18(13)14/h1,3-4,7-8,15H,2,5-6,9-11H2.
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 242.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 2310790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).