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

C19H25ClN4 — CID 75870689

IUPAC3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cccc(CN2CCCC(c3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C19H25ClN4/c20-17-8-4-6-15(12-17)13-23-10-5-7-16(14-23)19-22-21-18-9-2-1-3-11-24(18)19/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2
InChIKeyBOAZAGYFBXDYND-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.04
Rot. Bonds3

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

3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 75870689) has the molecular formula C19H25ClN4 and a molecular weight of 344.89 g/mol. Its IUPAC name is 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID75870689
Molecular FormulaC19H25ClN4
Molecular Weight344.89 g/mol
Exact Mass344.18
IUPAC Name3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1cccc(CN2CCCC(c3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C19H25ClN4/c20-17-8-4-6-15(12-17)13-23-10-5-7-16(14-23)19-22-21-18-9-2-1-3-11-24(18)19/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2
InChIKeyBOAZAGYFBXDYND-UHFFFAOYSA-N
XLogP4.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 122154645
1-[(3-chlorophenyl)methyl]-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
CID 70716309
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154806867
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
5-chloro-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 75373960
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 75870689) is 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1cccc(CN2CCCC(c3nnc4n3CCCCC4)C2)c1.
What is the InChIKey of 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BOAZAGYFBXDYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4/c20-17-8-4-6-15(12-17)13-23-10-5-7-16(14-23)19-22-21-18-9-2-1-3-11-24(18)19/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2.
What are the key properties of 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 344.89 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 75870689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).