methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate

C16H12N6O3 — CID 17085444

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc2ccccc2c1
InChIInChI=1S/C16H12N6O3/c1-24-16(23)12-13(22(21-18-12)15-14(17)19-25-20-15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,17,19)
InChIKeyKAFVWGDXGZQDID-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate (PubChem CID 17085444) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
PubChem CID17085444
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc2ccccc2c1
InChIInChI=1S/C16H12N6O3/c1-24-16(23)12-13(22(21-18-12)15-14(17)19-25-20-15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,17,19)
InChIKeyKAFVWGDXGZQDID-UHFFFAOYSA-N
XLogP1.84
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
CID 17085449
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
CID 685156
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3800184
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
CID 672888
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3528458
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 5027761
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]triazole-4-carboxamide
CID 6035475

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate (CID 17085444) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1-c1ccc2ccccc2c1.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate?
The InChIKey is KAFVWGDXGZQDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c1-24-16(23)12-13(22(21-18-12)15-14(17)19-25-20-15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,17,19).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate is sourced from PubChem (CID 17085444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).