[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride

C14H16Cl3N5O — CID 119413479

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C14H15Cl2N5O.ClH/c1-8-18-13(14(22)20-6-5-9(17)7-20)19-21(8)12-10(15)3-2-4-11(12)16;/h2-4,9H,5-7,17H2,1H3;1H/t9-;/m1./s1
InChIKeyOOFQDVJFXYIGLX-SBSPUUFOSA-N
MW376.68 g/mol
LogP2.48
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 119413479) has the molecular formula C14H16Cl3N5O and a molecular weight of 376.68 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID119413479
Molecular FormulaC14H16Cl3N5O
Molecular Weight376.68 g/mol
Exact Mass375.04
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C14H15Cl2N5O.ClH/c1-8-18-13(14(22)20-6-5-9(17)7-20)19-21(8)12-10(15)3-2-4-11(12)16;/h2-4,9H,5-7,17H2,1H3;1H/t9-;/m1./s1
InChIKeyOOFQDVJFXYIGLX-SBSPUUFOSA-N
XLogP2.48
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 119376894
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119410071
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119411017
(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119378261
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
[(3R)-3-aminopyrrolidin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119410350
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958964
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 119413479) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride is Cc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is OOFQDVJFXYIGLX-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H15Cl2N5O.ClH/c1-8-18-13(14(22)20-6-5-9(17)7-20)19-21(8)12-10(15)3-2-4-11(12)16;/h2-4,9H,5-7,17H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 376.68 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119413479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).