5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide

C18H16BrFN6O2 — CID 20923828

IUPAC5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1F
InChIInChI=1S/C18H16BrFN6O2/c1-10-2-5-13(8-14(10)20)22-15(27)9-26-17(21)16(24-25-26)18(28)23-12-6-3-11(19)4-7-12/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28)
InChIKeySVASLMPCWZDWFH-UHFFFAOYSA-N
MW447.27 g/mol
LogP2.96
Rot. Bonds5

About 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20923828) has the molecular formula C18H16BrFN6O2 and a molecular weight of 447.27 g/mol. Its IUPAC name is 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20923828
Molecular FormulaC18H16BrFN6O2
Molecular Weight447.27 g/mol
Exact Mass446.05
IUPAC Name5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1F
InChIInChI=1S/C18H16BrFN6O2/c1-10-2-5-13(8-14(10)20)22-15(27)9-26-17(21)16(24-25-26)18(28)23-12-6-3-11(19)4-7-12/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28)
InChIKeySVASLMPCWZDWFH-UHFFFAOYSA-N
XLogP2.96
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20923828) is 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1F.
What is the InChIKey of 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is SVASLMPCWZDWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O2/c1-10-2-5-13(8-14(10)20)22-15(27)9-26-17(21)16(24-25-26)18(28)23-12-6-3-11(19)4-7-12/h2-8H,9,21H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 447.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-bromophenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20923828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).