5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide

C18H20N6O3 — CID 15990807

IUPAC5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1
InChIInChI=1S/C18H20N6O3/c1-11-6-12(2)8-13(7-11)21-15(25)10-24-17(19)16(22-23-24)18(26)20-9-14-4-3-5-27-14/h3-8H,9-10,19H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyWDOJOQIBXCNSSY-UHFFFAOYSA-N
MW368.40 g/mol
LogP1.64
Rot. Bonds6

About 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide

5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 15990807) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide
PubChem CID15990807
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1
InChIInChI=1S/C18H20N6O3/c1-11-6-12(2)8-13(7-11)21-15(25)10-24-17(19)16(22-23-24)18(26)20-9-14-4-3-5-27-14/h3-8H,9-10,19H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyWDOJOQIBXCNSSY-UHFFFAOYSA-N
XLogP1.64
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-furanylmethyl)-4-triazolecarboxamide
CID 3236382
5-amino-N-(furan-2-ylmethyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 3237565
5-amino-N-(2-furylmethyl)-1-{2-[(3-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 15990733
2-[3-(4-chlorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)acetamide
CID 3236984
5-amino-N-(furan-2-ylmethyl)-1-phenyltriazole-4-carboxamide
CID 3241170
5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 3245543
5-Amino-1-(2-anilino-2-oxoethyl)-N~4~-(2-furylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 3279863
2-(3-benzyl-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)-N-(furan-2-ylmethyl)acetamide
CID 5310524
5-amino-1-{2-[(2-ethylphenyl)amino]-2-oxoethyl}-N-(2-furylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 15990769
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N~4~-(2-furylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 16023398
5-Amino-1-{[(3,5-dimethylphenyl)carbamoyl]methyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 20853783
5-Amino-1-{[(3,5-dimethylphenyl)carbamoyl]methyl}-N-(2-ethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 20853792

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide (CID 15990807) is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide is Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1.
What is the InChIKey of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is WDOJOQIBXCNSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-11-6-12(2)8-13(7-11)21-15(25)10-24-17(19)16(22-23-24)18(26)20-9-14-4-3-5-27-14/h3-8H,9-10,19H2,1-2H3,(H,20,26)(H,21,25).
What are the key properties of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide?
5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 1.64, 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-(3,5-dimethylanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 15990807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).