5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide

C19H20N6O2 — CID 2135667

IUPAC5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C19H20N6O2/c1-12-3-7-14(8-4-12)21-16(26)11-25-18(20)17(23-24-25)19(27)22-15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBZFLCJDPFQDTCW-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.37
Rot. Bonds5

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

5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 2135667) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
PubChem CID2135667
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C19H20N6O2/c1-12-3-7-14(8-4-12)21-16(26)11-25-18(20)17(23-24-25)19(27)22-15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBZFLCJDPFQDTCW-UHFFFAOYSA-N
XLogP2.37
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide (CID 2135667) is 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)cc1.
What is the InChIKey of 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is BZFLCJDPFQDTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-3-7-14(8-4-12)21-16(26)11-25-18(20)17(23-24-25)19(27)22-15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 2135667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).