5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C19H18ClFN6O2 — CID 20853801

IUPAC5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C19H18ClFN6O2/c1-11-14(20)3-2-4-15(11)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-5-7-13(21)8-6-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyCZDCIDVKMXGJEW-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.53
Rot. Bonds6

About 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 20853801) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID20853801
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C19H18ClFN6O2/c1-11-14(20)3-2-4-15(11)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-5-7-13(21)8-6-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyCZDCIDVKMXGJEW-UHFFFAOYSA-N
XLogP2.53
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20853663
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20923639
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366240
N-(3-chloro-2-methylphenyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601447
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 20853801) is 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2ccc(F)cc2)c1N.
What is the InChIKey of 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is CZDCIDVKMXGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c1-11-14(20)3-2-4-15(11)24-16(28)10-27-18(22)17(25-26-27)19(29)23-9-12-5-7-13(21)8-6-12/h2-8H,9-10,22H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20853801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).