methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate

C14H13N5O2 — CID 139422154

IUPACmethyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCc2ccc3cccnc3n2)n1
InChIInChI=1S/C14H13N5O2/c1-21-14(20)12-9-16-19(18-12)8-6-11-5-4-10-3-2-7-15-13(10)17-11/h2-5,7,9H,6,8H2,1H3
InChIKeyNBSOOMYUSAAABV-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.25
Rot. Bonds4

About methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate

methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate (PubChem CID 139422154) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate
PubChem CID139422154
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Namemethyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(CCc2ccc3cccnc3n2)n1
InChIInChI=1S/C14H13N5O2/c1-21-14(20)12-9-16-19(18-12)8-6-11-5-4-10-3-2-7-15-13(10)17-11/h2-5,7,9H,6,8H2,1H3
InChIKeyNBSOOMYUSAAABV-UHFFFAOYSA-N
XLogP1.25
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate (CID 139422154) is methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate is COC(=O)c1cnn(CCc2ccc3cccnc3n2)n1.
What is the InChIKey of methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate?
The InChIKey is NBSOOMYUSAAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-21-14(20)12-9-16-19(18-12)8-6-11-5-4-10-3-2-7-15-13(10)17-11/h2-5,7,9H,6,8H2,1H3.
What are the key properties of methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate?
methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,8-naphthyridin-2-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 139422154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).