3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride

C19H26Cl3N5O — CID 119842812

IUPAC3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)C1
InChIInChI=1S/C19H24ClN5O.2ClH/c20-16-8-7-14(22-19(26)12-5-6-13(21)10-12)11-15(16)18-24-23-17-4-2-1-3-9-25(17)18;;/h7-8,11-13H,1-6,9-10,21H2,(H,22,26);2*1H
InChIKeySXOYBULCUSTJRY-UHFFFAOYSA-N
MW446.81 g/mol
LogP4.23
Rot. Bonds3

About 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride

3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride (PubChem CID 119842812) has the molecular formula C19H26Cl3N5O and a molecular weight of 446.81 g/mol. Its IUPAC name is 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
PubChem CID119842812
Molecular FormulaC19H26Cl3N5O
Molecular Weight446.81 g/mol
Exact Mass445.12
IUPAC Name3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)C1
InChIInChI=1S/C19H24ClN5O.2ClH/c20-16-8-7-14(22-19(26)12-5-6-13(21)10-12)11-15(16)18-24-23-17-4-2-1-3-9-25(17)18;;/h7-8,11-13H,1-6,9-10,21H2,(H,22,26);2*1H
InChIKeySXOYBULCUSTJRY-UHFFFAOYSA-N
XLogP4.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.81
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119841882
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964
2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 167920117
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-nitrobenzamide
CID 36938644
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
CID 112813271

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride (CID 119842812) is 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)C1.
What is the InChIKey of 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride?
The InChIKey is SXOYBULCUSTJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.2ClH/c20-16-8-7-14(22-19(26)12-5-6-13(21)10-12)11-15(16)18-24-23-17-4-2-1-3-9-25(17)18;;/h7-8,11-13H,1-6,9-10,21H2,(H,22,26);2*1H.
What are the key properties of 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride?
3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride has a molecular weight of 446.81 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119842812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).