1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide

C19H16ClF2N5O2 — CID 53365933

IUPAC1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H16ClF2N5O2/c1-11-18(19(29)24-13-6-7-15(21)16(22)8-13)25-26-27(11)10-17(28)23-9-12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3,(H,23,28)(H,24,29)
InChIKeyWQJWYPRKKLMWFT-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53365933) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID53365933
Molecular FormulaC19H16ClF2N5O2
Molecular Weight419.82 g/mol
Exact Mass419.10
IUPAC Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H16ClF2N5O2/c1-11-18(19(29)24-13-6-7-15(21)16(22)8-13)25-26-27(11)10-17(28)23-9-12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3,(H,23,28)(H,24,29)
InChIKeyWQJWYPRKKLMWFT-UHFFFAOYSA-N
XLogP3.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365934
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 7386091
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366240
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide (CID 53365933) is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)NCc1ccccc1Cl.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is WQJWYPRKKLMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O2/c1-11-18(19(29)24-13-6-7-15(21)16(22)8-13)25-26-27(11)10-17(28)23-9-12-4-2-3-5-14(12)20/h2-8H,9-10H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide?
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 419.82 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53365933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).