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

C21H29ClN4 — CID 59939371

IUPAC3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C21H29ClN4/c22-19-7-4-6-18(16-19)17-10-14-25(15-11-17)12-5-9-21-24-23-20-8-2-1-3-13-26(20)21/h4,6-7,16-17H,1-3,5,8-15H2
InChIKeyFGGBCEYBMUSUIS-UHFFFAOYSA-N
MW372.94 g/mol
LogP4.47
Rot. Bonds5

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

3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59939371) has the molecular formula C21H29ClN4 and a molecular weight of 372.94 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59939371
Molecular FormulaC21H29ClN4
Molecular Weight372.94 g/mol
Exact Mass372.21
IUPAC Name3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C21H29ClN4/c22-19-7-4-6-18(16-19)17-10-14-25(15-11-17)12-5-9-21-24-23-20-8-2-1-3-13-26(20)21/h4,6-7,16-17H,1-3,5,8-15H2
InChIKeyFGGBCEYBMUSUIS-UHFFFAOYSA-N
XLogP4.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine
CID 125138246
3-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149171
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111357910
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
CID 75395579

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 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) is 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1cccc(C2CCN(CCCc3nnc4n3CCCCC4)CC2)c1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FGGBCEYBMUSUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4/c22-19-7-4-6-18(16-19)17-10-14-25(15-11-17)12-5-9-21-24-23-20-8-2-1-3-13-26(20)21/h4,6-7,16-17H,1-3,5,8-15H2.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 372.94 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59939371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).