methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate

C10H7BrN6O3S — CID 17085449

IUPACmethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Br)s1
InChIInChI=1S/C10H7BrN6O3S/c1-19-10(18)6-7(4-2-3-5(11)21-4)17(16-13-6)9-8(12)14-20-15-9/h2-3H,1H3,(H2,12,14)
InChIKeyMBUCHGUHDCEKOI-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.51
Rot. Bonds3

About methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate

methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate (PubChem CID 17085449) has the molecular formula C10H7BrN6O3S and a molecular weight of 371.18 g/mol. Its IUPAC name is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
PubChem CID17085449
Molecular FormulaC10H7BrN6O3S
Molecular Weight371.18 g/mol
Exact Mass369.95
IUPAC Namemethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Br)s1
InChIInChI=1S/C10H7BrN6O3S/c1-19-10(18)6-7(4-2-3-5(11)21-4)17(16-13-6)9-8(12)14-20-15-9/h2-3H,1H3,(H2,12,14)
InChIKeyMBUCHGUHDCEKOI-UHFFFAOYSA-N
XLogP1.51
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-naphthalen-2-yltriazole-4-carboxylate
CID 17085444
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-tert-butyltriazole-4-carboxylate
CID 672888
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)triazole-4-carboxylate
CID 17085459
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6237030
methyl 5-amino-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199710
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
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 3657238
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate (CID 17085449) is methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate is COC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Br)s1.
What is the InChIKey of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate?
The InChIKey is MBUCHGUHDCEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN6O3S/c1-19-10(18)6-7(4-2-3-5(11)21-4)17(16-13-6)9-8(12)14-20-15-9/h2-3H,1H3,(H2,12,14).
What are the key properties of methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate?
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate has a molecular weight of 371.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(5-bromothiophen-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 17085449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).