methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

C14H16N4O6 — CID 2318350

IUPACmethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n[nH]1
InChIInChI=1S/C14H16N4O6/c1-21-8-5-7(6-9(22-2)10(8)23-3)12(19)16-14-15-11(17-18-14)13(20)24-4/h5-6H,1-4H3,(H2,15,16,17,18,19)
InChIKeyMIFAEWYVGMXUCQ-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.87
Rot. Bonds6

About methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 2318350) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID2318350
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n[nH]1
InChIInChI=1S/C14H16N4O6/c1-21-8-5-7(6-9(22-2)10(8)23-3)12(19)16-14-15-11(17-18-14)13(20)24-4/h5-6H,1-4H3,(H2,15,16,17,18,19)
InChIKeyMIFAEWYVGMXUCQ-UHFFFAOYSA-N
XLogP0.87
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (CID 2318350) is methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n[nH]1.
What is the InChIKey of methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MIFAEWYVGMXUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-21-8-5-7(6-9(22-2)10(8)23-3)12(19)16-14-15-11(17-18-14)13(20)24-4/h5-6H,1-4H3,(H2,15,16,17,18,19).
What are the key properties of methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 2318350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).