N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide

C22H22BrN5O2 — CID 75286433

IUPACN-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2NNNC2Nc2ccc(Oc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C22H22BrN5O2/c1-14-7-12-19(18(23)13-14)25-22(29)20-21(27-28-26-20)24-15-8-10-17(11-9-15)30-16-5-3-2-4-6-16/h2-13,20-21,24,26-28H,1H3,(H,25,29)
InChIKeyAXKILNSPQDFMFQ-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.91
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide

N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide (PubChem CID 75286433) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide
PubChem CID75286433
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC NameN-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2NNNC2Nc2ccc(Oc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C22H22BrN5O2/c1-14-7-12-19(18(23)13-14)25-22(29)20-21(27-28-26-20)24-15-8-10-17(11-9-15)30-16-5-3-2-4-6-16/h2-13,20-21,24,26-28H,1H3,(H,25,29)
InChIKeyAXKILNSPQDFMFQ-UHFFFAOYSA-N
XLogP3.91
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide (CID 75286433) is N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide is Cc1ccc(NC(=O)C2NNNC2Nc2ccc(Oc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide?
The InChIKey is AXKILNSPQDFMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-14-7-12-19(18(23)13-14)25-22(29)20-21(27-28-26-20)24-15-8-10-17(11-9-15)30-16-5-3-2-4-6-16/h2-13,20-21,24,26-28H,1H3,(H,25,29).
What are the key properties of N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide?
N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-5-(4-phenoxyanilino)triazolidine-4-carboxamide is sourced from PubChem (CID 75286433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).