methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate

C17H16N6O3 — CID 47040063

IUPACmethyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cccnc2-n2cncn2)c1
InChIInChI=1S/C17H16N6O3/c1-26-16(24)12-4-2-6-14(8-12)22-17(25)20-9-13-5-3-7-19-15(13)23-11-18-10-21-23/h2-8,10-11H,9H2,1H3,(H2,20,22,25)
InChIKeyLEDDXUMQLLIWSE-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.77
Rot. Bonds5

About methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate

methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate (PubChem CID 47040063) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
PubChem CID47040063
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Namemethyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCc2cccnc2-n2cncn2)c1
InChIInChI=1S/C17H16N6O3/c1-26-16(24)12-4-2-6-14(8-12)22-17(25)20-9-13-5-3-7-19-15(13)23-11-18-10-21-23/h2-8,10-11H,9H2,1H3,(H2,20,22,25)
InChIKeyLEDDXUMQLLIWSE-UHFFFAOYSA-N
XLogP1.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47050389
1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 51115568
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040079
N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
methyl N-[4-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoylamino]phenyl]carbamate
CID 55799910
2-propyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 50973850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate (CID 47040063) is methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCc2cccnc2-n2cncn2)c1.
What is the InChIKey of methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate?
The InChIKey is LEDDXUMQLLIWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-26-16(24)12-4-2-6-14(8-12)22-17(25)20-9-13-5-3-7-19-15(13)23-11-18-10-21-23/h2-8,10-11H,9H2,1H3,(H2,20,22,25).
What are the key properties of methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate?
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate has a molecular weight of 352.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 47040063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).