[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

C19H23ClN4O3 — CID 9490621

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C19H23ClN4O3/c1-14-18(22-24(21-14)16-9-7-8-15(20)12-16)19(26)27-13-17(25)23-10-5-3-2-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3
InChIKeyYJCCHOJFFUZTCU-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.18
Rot. Bonds4

About [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate

[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 9490621) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID9490621
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C19H23ClN4O3/c1-14-18(22-24(21-14)16-9-7-8-15(20)12-16)19(26)27-13-17(25)23-10-5-3-2-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3
InChIKeyYJCCHOJFFUZTCU-UHFFFAOYSA-N
XLogP3.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 78901049
2-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858900
1-[4-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827860
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490626
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30473149
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 30507119
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyltriazole-4-carboxamide
CID 22267650
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate (CID 9490621) is [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)OCC(=O)N1CCCCCCC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is YJCCHOJFFUZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-14-18(22-24(21-14)16-9-7-8-15(20)12-16)19(26)27-13-17(25)23-10-5-3-2-4-6-11-23/h7-9,12H,2-6,10-11,13H2,1H3.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate?
[2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 9490621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).