methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate

C12H11N7O4 — CID 154930013

IUPACmethyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1NCn1nnnc1-c1cccc(O)c1
InChIInChI=1S/C12H11N7O4/c1-22-12(21)9-10(16-23-15-9)13-6-19-11(14-17-18-19)7-3-2-4-8(20)5-7/h2-5,20H,6H2,1H3,(H,13,16)
InChIKeyKNVUERIOEKREBO-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.28
Rot. Bonds5

About methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate

methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate (PubChem CID 154930013) has the molecular formula C12H11N7O4 and a molecular weight of 317.27 g/mol. Its IUPAC name is methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
PubChem CID154930013
Molecular FormulaC12H11N7O4
Molecular Weight317.27 g/mol
Exact Mass317.09
IUPAC Namemethyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
SMILESCOC(=O)c1nonc1NCn1nnnc1-c1cccc(O)c1
InChIInChI=1S/C12H11N7O4/c1-22-12(21)9-10(16-23-15-9)13-6-19-11(14-17-18-19)7-3-2-4-8(20)5-7/h2-5,20H,6H2,1H3,(H,13,16)
InChIKeyKNVUERIOEKREBO-UHFFFAOYSA-N
XLogP0.28
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide
CID 153294752
4-[[5-(4-fluorophenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294751
4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 148607463
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294739
N,N-dimethyl-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419682
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
dimethyl 2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 9419629
4-[[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294749
2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
CID 139800095
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
2-[5-(4-hydroxyphenyl)tetrazol-1-yl]acetic acid
CID 135761962

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate (CID 154930013) is methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate is COC(=O)c1nonc1NCn1nnnc1-c1cccc(O)c1.
What is the InChIKey of methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is KNVUERIOEKREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O4/c1-22-12(21)9-10(16-23-15-9)13-6-19-11(14-17-18-19)7-3-2-4-8(20)5-7/h2-5,20H,6H2,1H3,(H,13,16).
What are the key properties of methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate?
methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 154930013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).