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

C15H19ClN4O — CID 7267320

IUPAC5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccc(Cl)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H19ClN4O/c1-21-13-7-6-11(16)9-12(13)17-10-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyHBOVCXPYIBAIII-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.28
Rot. Bonds4

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

5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (PubChem CID 7267320) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
PubChem CID7267320
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
SMILESCOc1ccc(Cl)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C15H19ClN4O/c1-21-13-7-6-11(16)9-12(13)17-10-15-19-18-14-5-3-2-4-8-20(14)15/h6-7,9,17H,2-5,8,10H2,1H3
InChIKeyHBOVCXPYIBAIII-UHFFFAOYSA-N
XLogP3.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline (CID 7267320) is 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is COc1ccc(Cl)cc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
The InChIKey is HBOVCXPYIBAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-21-13-7-6-11(16)9-12(13)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 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline?
5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline has a molecular weight of 306.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline is sourced from PubChem (CID 7267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).