3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride

C21H31Cl3N4 — CID 67627591

IUPAC3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)cc1
InChIInChI=1S/C21H29ClN4.2ClH/c22-19-9-7-17(8-10-19)18-11-15-25(16-12-18)13-4-6-21-24-23-20-5-2-1-3-14-26(20)21;;/h7-10,18H,1-6,11-16H2;2*1H
InChIKeyAFLSNQDPRSRHSU-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride

3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride (PubChem CID 67627591) has the molecular formula C21H31Cl3N4 and a molecular weight of 445.87 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride.

Molecular Properties

Compound Name3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
PubChem CID67627591
Molecular FormulaC21H31Cl3N4
Molecular Weight445.87 g/mol
Exact Mass444.16
IUPAC Name3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)cc1
InChIInChI=1S/C21H29ClN4.2ClH/c22-19-9-7-17(8-10-19)18-11-15-25(16-12-18)13-4-6-21-24-23-20-5-2-1-3-14-26(20)21;;/h7-10,18H,1-6,11-16H2;2*1H
InChIKeyAFLSNQDPRSRHSU-UHFFFAOYSA-N
XLogP5.31
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride with MolForge

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Related Compounds

3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59939371
3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59939413
3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59939398
3-[4-(4-chlorophenyl)piperidin-1-yl]propan-1-amine
CID 82131800
3-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149171
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056866
3-[[4-(6-methyl-3-pyridinyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 167772878
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111325635
3-pyrrolidin-1-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077486
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723899

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The IUPAC name of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride (CID 67627591) is 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride.
What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The canonical SMILES for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride is Cl.Cl.Clc1ccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
The InChIKey is AFLSNQDPRSRHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4.2ClH/c22-19-9-7-17(8-10-19)18-11-15-25(16-12-18)13-4-6-21-24-23-20-5-2-1-3-14-26(20)21;;/h7-10,18H,1-6,11-16H2;2*1H.
What are the key properties of 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride?
3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride has a molecular weight of 445.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;dihydrochloride is sourced from PubChem (CID 67627591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).