N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C19H18BrN5O3 — CID 55878500

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIInChI=1S/C19H18BrN5O3/c1-12-18(23-24-25(12)15-4-3-5-16(10-15)28-2)19(27)21-11-17(26)22-14-8-6-13(20)7-9-14/h3-10H,11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyAIPKTHKLWMHEMO-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55878500) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55878500
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIInChI=1S/C19H18BrN5O3/c1-12-18(23-24-25(12)15-4-3-5-16(10-15)28-2)19(27)21-11-17(26)22-14-8-6-13(20)7-9-14/h3-10H,11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyAIPKTHKLWMHEMO-UHFFFAOYSA-N
XLogP2.72
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2150357
N-(4-cyclopentylsulfonylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55669945
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55764620
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858203
1-(3-methoxyphenyl)-5-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 55670673

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55878500) is N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)NCC(=O)Nc3ccc(Br)cc3)c2C)c1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is AIPKTHKLWMHEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c1-12-18(23-24-25(12)15-4-3-5-16(10-15)28-2)19(27)21-11-17(26)22-14-8-6-13(20)7-9-14/h3-10H,11H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 444.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).