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

C15H17Cl2N5O — CID 119410071

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
SMILESCCc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2N5O/c1-2-12-19-14(15(23)21-7-6-9(18)8-21)20-22(12)13-10(16)4-3-5-11(13)17/h3-5,9H,2,6-8,18H2,1H3/t9-/m1/s1
InChIKeyRPRQWDLPZAQRSB-SECBINFHSA-N
MW354.24 g/mol
LogP2.31
Rot. Bonds3

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

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone (PubChem CID 119410071) has the molecular formula C15H17Cl2N5O and a molecular weight of 354.24 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
PubChem CID119410071
Molecular FormulaC15H17Cl2N5O
Molecular Weight354.24 g/mol
Exact Mass353.08
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
SMILESCCc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C15H17Cl2N5O/c1-2-12-19-14(15(23)21-7-6-9(18)8-21)20-22(12)13-10(16)4-3-5-11(13)17/h3-5,9H,2,6-8,18H2,1H3/t9-/m1/s1
InChIKeyRPRQWDLPZAQRSB-SECBINFHSA-N
XLogP2.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119413479
[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560575
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119593548
(4-aminopiperidin-1-yl)-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 119376894
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]methanone
CID 119376351
[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032429
N-(2-amino-2-methylpropyl)-1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119626727
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 119411017
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone (CID 119410071) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone is CCc1nc(C(=O)N2CC[C@@H](N)C2)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is RPRQWDLPZAQRSB-SECBINFHSA-N. The full InChI is InChI=1S/C15H17Cl2N5O/c1-2-12-19-14(15(23)21-7-6-9(18)8-21)20-22(12)13-10(16)4-3-5-11(13)17/h3-5,9H,2,6-8,18H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 354.24 g/mol, XLogP of 2.31, 3 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-ethyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 119410071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).