3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C18H24ClN3 — CID 142840407

IUPAC3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC[C@](C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C18H24ClN3/c1-3-18(2,14-9-11-15(19)12-10-14)17-21-20-16-8-6-4-5-7-13-22(16)17/h9-12H,3-8,13H2,1-2H3/t18-/m1/s1
InChIKeyNNWLIWXSFLISPV-GOSISDBHSA-N
MW317.86 g/mol
LogP4.76
Rot. Bonds3

About 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840407) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840407
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCC[C@](C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2
InChIInChI=1S/C18H24ClN3/c1-3-18(2,14-9-11-15(19)12-10-14)17-21-20-16-8-6-4-5-7-13-22(16)17/h9-12H,3-8,13H2,1-2H3/t18-/m1/s1
InChIKeyNNWLIWXSFLISPV-GOSISDBHSA-N
XLogP4.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane
CID 142840511
3-(2-methylbutan-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166647940
2-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butan-1-amine
CID 113308654
1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840419
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
1,1,1-trifluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-amine
CID 81057793
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
3-(2,2-dimethylpropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 146137274
3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 101335048
2,5-dichloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076942
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840407) is 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CC[C@](C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2.
What is the InChIKey of 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is NNWLIWXSFLISPV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24ClN3/c1-3-18(2,14-9-11-15(19)12-10-14)17-21-20-16-8-6-4-5-7-13-22(16)17/h9-12H,3-8,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 317.86 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).