methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate

C21H19FN4O4 — CID 155209779

IUPACmethyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
SMILESC#Cc1nc(-n2nc(COCc3ccccc3)n(CC)c2=O)c(F)cc1C(=O)OC
InChIInChI=1S/C21H19FN4O4/c1-4-17-15(20(27)29-3)11-16(22)19(23-17)26-21(28)25(5-2)18(24-26)13-30-12-14-9-7-6-8-10-14/h1,6-11H,5,12-13H2,2-3H3
InChIKeyCNRBLUTYDURBDO-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.07
Rot. Bonds7

About methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate

methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate (PubChem CID 155209779) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
PubChem CID155209779
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Namemethyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
SMILESC#Cc1nc(-n2nc(COCc3ccccc3)n(CC)c2=O)c(F)cc1C(=O)OC
InChIInChI=1S/C21H19FN4O4/c1-4-17-15(20(27)29-3)11-16(22)19(23-17)26-21(28)25(5-2)18(24-26)13-30-12-14-9-7-6-8-10-14/h1,6-11H,5,12-13H2,2-3H3
InChIKeyCNRBLUTYDURBDO-UHFFFAOYSA-N
XLogP2.07
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate with MolForge

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Related Compounds

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-(oxan-4-ylamino)pyridine-3-carboxamide
CID 155046607
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
CID 175345996
7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
CID 155209571
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
CID 175345899
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 154983968
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate (CID 155209779) is methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate is C#Cc1nc(-n2nc(COCc3ccccc3)n(CC)c2=O)c(F)cc1C(=O)OC.
What is the InChIKey of methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate?
The InChIKey is CNRBLUTYDURBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-4-17-15(20(27)29-3)11-16(22)19(23-17)26-21(28)25(5-2)18(24-26)13-30-12-14-9-7-6-8-10-14/h1,6-11H,5,12-13H2,2-3H3.
What are the key properties of methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate?
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 155209779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).