1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide

C21H20ClN5O2 — CID 78890854

IUPAC1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O2/c1-12(14-3-9-18-15(11-14)4-10-19(28)25-18)23-21(29)20-24-13(2)27(26-20)17-7-5-16(22)6-8-17/h3,5-9,11-12H,4,10H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyVVJSZSNMVHOLRX-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78890854) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide
PubChem CID78890854
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O2/c1-12(14-3-9-18-15(11-14)4-10-19(28)25-18)23-21(29)20-24-13(2)27(26-20)17-7-5-16(22)6-8-17/h3,5-9,11-12H,4,10H2,1-2H3,(H,23,29)(H,25,28)
InChIKeyVVJSZSNMVHOLRX-UHFFFAOYSA-N
XLogP3.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[(1R)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]pyridazine-3-carboxamide
CID 52535684
3,6-dimethyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51118084
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 25498964
1-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51120389
N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]pyridine-3-carboxamide
CID 166179612
6-methyl-N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-2-propoxypyridine-3-carboxamide
CID 124743707
2-(2-methoxyethylamino)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide;hydrochloride
CID 119729824
1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
CID 94048141
1,3-dimethyl-2,4-dioxo-N-[(1R)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 95157748
1-amino-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 119729776
1-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]indole-4-carboxamide
CID 56823797

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide (CID 78890854) is 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is VVJSZSNMVHOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12(14-3-9-18-15(11-14)4-10-19(28)25-18)23-21(29)20-24-13(2)27(26-20)17-7-5-16(22)6-8-17/h3,5-9,11-12H,4,10H2,1-2H3,(H,23,29)(H,25,28).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78890854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).