methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate

C18H17N5O3 — CID 59607075

IUPACmethyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(C(=O)N(C)c3cccnc3)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-22(15-4-3-9-19-10-15)17(24)14-7-5-13(6-8-14)11-23-12-20-16(21-23)18(25)26-2/h3-10,12H,11H2,1-2H3
InChIKeyZYQZAKHCDKNPGS-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.78
Rot. Bonds5

About methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 59607075) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID59607075
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(C(=O)N(C)c3cccnc3)cc2)n1
InChIInChI=1S/C18H17N5O3/c1-22(15-4-3-9-19-10-15)17(24)14-7-5-13(6-8-14)11-23-12-20-16(21-23)18(25)26-2/h3-10,12H,11H2,1-2H3
InChIKeyZYQZAKHCDKNPGS-UHFFFAOYSA-N
XLogP1.78
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
4-acetamido-N-methyl-N-pyridin-3-ylbenzamide
CID 59607027
6-methoxy-N-methyl-N-pyridin-3-ylpyridine-3-carboxamide
CID 59607054
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151
4-[[acetyl(cyclopentyl)amino]methyl]-N-methyl-N-pyridin-3-ylbenzamide
CID 59607069
N-methyl-4-nitro-N-pyridin-3-ylbenzamide
CID 59607131
4-(4,6-dimethylpyrimidin-2-yl)oxy-N-methyl-N-pyridin-3-ylbenzamide
CID 59607202
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate (CID 59607075) is methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccc(C(=O)N(C)c3cccnc3)cc2)n1.
What is the InChIKey of methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is ZYQZAKHCDKNPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22(15-4-3-9-19-10-15)17(24)14-7-5-13(6-8-14)11-23-12-20-16(21-23)18(25)26-2/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 59607075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).