N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride

C42H50ClF2N9O2 — CID 158647129

IUPACN,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C18H17FN4O.C15H13FN4.C6H15N.C3H5ClO/c1-2-17(24)23-16(10-7-13-5-8-15(19)9-6-13)21-18(22-23)14-4-3-11-20-12-14;16-13-6-3-11(4-7-13)5-8-14-18-15(20-19-14)12-2-1-9-17-10-12;1-4-7(5-2)6-3;1-2-3(4)5/h3-6,8-9,11-12H,2,7,10H2,1H3;1-4,6-7,9-10H,5,8H2,(H,18,19,20);4-6H2,1-3H3;2H2,1H3
InChIKeyIBCIOJOVXOQDDA-UHFFFAOYSA-N
MW786.37 g/mol
LogP8.62
Rot. Bonds13

About N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride

N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride (PubChem CID 158647129) has the molecular formula C42H50ClF2N9O2 and a molecular weight of 786.37 g/mol. Its IUPAC name is N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride.

Molecular Properties

Compound NameN,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride
PubChem CID158647129
Molecular FormulaC42H50ClF2N9O2
Molecular Weight786.37 g/mol
Exact Mass785.37
IUPAC NameN,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C18H17FN4O.C15H13FN4.C6H15N.C3H5ClO/c1-2-17(24)23-16(10-7-13-5-8-15(19)9-6-13)21-18(22-23)14-4-3-11-20-12-14;16-13-6-3-11(4-7-13)5-8-14-18-15(20-19-14)12-2-1-9-17-10-12;1-4-7(5-2)6-3;1-2-3(4)5/h3-6,8-9,11-12H,2,7,10H2,1H3;1-4,6-7,9-10H,5,8H2,(H,18,19,20);4-6H2,1-3H3;2H2,1H3
InChIKeyIBCIOJOVXOQDDA-UHFFFAOYSA-N
XLogP8.62
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride with MolForge

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Related Compounds

N,N-diethylethanamine;1-[5-(dimethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;N,N-dimethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine;propanoyl chloride
CID 158061924
N,N-diethylethanamine;2,2-dimethylpropanoyl chloride;3-[5-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-yl]pyridine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-ylpyrazol-1-yl]-2,2-dimethylpropan-1-one;methane
CID 160827179
3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 123335634
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]but-3-en-1-one
CID 163484530
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
2-(4-chlorophenoxy)-1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3504038
1-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-(imino-λ3-iodanyl)ethanone
CID 144712616
(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 97218734
5-[(4-fluorophenyl)methylamino]-N-phenyl-3-pyridin-3-yl-1,2,4-triazole-1-carboxamide
CID 142770533
2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride?
The IUPAC name of N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride (CID 158647129) is N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride.
What is the SMILES notation for N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride?
The canonical SMILES for N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride is CCC(=O)Cl.CCC(=O)n1nc(-c2cccnc2)nc1CCc1ccc(F)cc1.CCN(CC)CC.Fc1ccc(CCc2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride?
The InChIKey is IBCIOJOVXOQDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O.C15H13FN4.C6H15N.C3H5ClO/c1-2-17(24)23-16(10-7-13-5-8-15(19)9-6-13)21-18(22-23)14-4-3-11-20-12-14;16-13-6-3-11(4-7-13)5-8-14-18-15(20-19-14)12-2-1-9-17-10-12;1-4-7(5-2)6-3;1-2-3(4)5/h3-6,8-9,11-12H,2,7,10H2,1H3;1-4,6-7,9-10H,5,8H2,(H,18,19,20);4-6H2,1-3H3;2H2,1H3.
What are the key properties of N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride?
N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride has a molecular weight of 786.37 g/mol, XLogP of 8.62, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-[5-[2-(4-fluorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one;3-[5-[2-(4-fluorophenyl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine;propanoyl chloride is sourced from PubChem (CID 158647129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).