5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide

C18H18N6O3 — CID 3241488

IUPAC5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
SMILESCOc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1
InChIInChI=1S/C18H18N6O3/c1-27-14-9-5-8-13(10-14)20-15(25)11-24-17(19)16(22-23-24)18(26)21-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3,(H,20,25)(H,21,26)
InChIKeyULCMOXXCFHCXAF-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.76
Rot. Bonds6

About 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide

5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide (PubChem CID 3241488) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
PubChem CID3241488
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
SMILESCOc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1
InChIInChI=1S/C18H18N6O3/c1-27-14-9-5-8-13(10-14)20-15(25)11-24-17(19)16(22-23-24)18(26)21-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3,(H,20,25)(H,21,26)
InChIKeyULCMOXXCFHCXAF-UHFFFAOYSA-N
XLogP1.76
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide (CID 3241488) is 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide is COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide?
The InChIKey is ULCMOXXCFHCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-27-14-9-5-8-13(10-14)20-15(25)11-24-17(19)16(22-23-24)18(26)21-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3,(H,20,25)(H,21,26).
What are the key properties of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide?
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3241488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).