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

C14H16Cl2N4 — CID 729777

IUPAC2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C14H16Cl2N4/c15-10-5-6-11(16)12(8-10)17-9-14-19-18-13-4-2-1-3-7-20(13)14/h5-6,8,17H,1-4,7,9H2
InChIKeyCERQDLMTSCRBOI-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.92
Rot. Bonds3

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

2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 729777) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID729777
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCc2nnc3n2CCCCC3)c1
InChIInChI=1S/C14H16Cl2N4/c15-10-5-6-11(16)12(8-10)17-9-14-19-18-13-4-2-1-3-7-20(13)14/h5-6,8,17H,1-4,7,9H2
InChIKeyCERQDLMTSCRBOI-UHFFFAOYSA-N
XLogP3.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 1512170
4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3398336
4-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 659545
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310790
3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 2316531
3-chloro-4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267326
3-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267332
2-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 3737374
5-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267280
3-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
CID 16458698
(5-chloro-2-methylphenyl)(5H,6H,7H,8H,9H-1,2,4-triazolo[1,5-a]azaperhydroepin-2-ylmethyl)amine
CID 16458984
N'-(3-Chlorophenyl)-N-(4-fluorophenyl)-N-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)methyl]urea
CID 1205152

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 729777) is 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is Clc1ccc(Cl)c(NCc2nnc3n2CCCCC3)c1.
What is the InChIKey of 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is CERQDLMTSCRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c15-10-5-6-11(16)12(8-10)17-9-14-19-18-13-4-2-1-3-7-20(13)14/h5-6,8,17H,1-4,7,9H2.
What are the key properties of 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 311.22 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 729777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).