methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate

C11H18N4O3 — CID 107858335

IUPACmethyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate
SMILESCCCc1nc(C(=O)N(C)CCC(=O)OC)n[nH]1
InChIInChI=1S/C11H18N4O3/c1-4-5-8-12-10(14-13-8)11(17)15(2)7-6-9(16)18-3/h4-7H2,1-3H3,(H,12,13,14)
InChIKeyBPBWHHOWCGUEPJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.39
Rot. Bonds6

About methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate

methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate (PubChem CID 107858335) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate
PubChem CID107858335
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate
SMILESCCCc1nc(C(=O)N(C)CCC(=O)OC)n[nH]1
InChIInChI=1S/C11H18N4O3/c1-4-5-8-12-10(14-13-8)11(17)15(2)7-6-9(16)18-3/h4-7H2,1-3H3,(H,12,13,14)
InChIKeyBPBWHHOWCGUEPJ-UHFFFAOYSA-N
XLogP0.39
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
CID 107858360
N-(2-ethoxyethyl)-5-ethyl-N-methyl-1H-1,2,4-triazole-3-carboxamide
CID 81061713
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 113476111
N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82721493
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114618480
N-(cyanomethyl)-5-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-3-carboxamide
CID 114208934
methyl 3-[methyl-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoate
CID 54979984
N-cyclopropyl-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 106599359
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
CID 107858356
N-(4-hydroxypentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106137463

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate (CID 107858335) is methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate is CCCc1nc(C(=O)N(C)CCC(=O)OC)n[nH]1.
What is the InChIKey of methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate?
The InChIKey is BPBWHHOWCGUEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-5-8-12-10(14-13-8)11(17)15(2)7-6-9(16)18-3/h4-7H2,1-3H3,(H,12,13,14).
What are the key properties of methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate?
methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate has a molecular weight of 254.29 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]propanoate is sourced from PubChem (CID 107858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).