4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid

C13H13N7O4 — CID 148607463

IUPAC4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1NCn1nnnc1COCc1ccccc1
InChIInChI=1S/C13H13N7O4/c21-13(22)11-12(17-24-16-11)14-8-20-10(15-18-19-20)7-23-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,17)(H,21,22)
InChIKeyNDSFEWRXFYJYKG-UHFFFAOYSA-N
MW331.29 g/mol
LogP0.54
Rot. Bonds8

About 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid

4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 148607463) has the molecular formula C13H13N7O4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID148607463
Molecular FormulaC13H13N7O4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1NCn1nnnc1COCc1ccccc1
InChIInChI=1S/C13H13N7O4/c21-13(22)11-12(17-24-16-11)14-8-20-10(15-18-19-20)7-23-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,17)(H,21,22)
InChIKeyNDSFEWRXFYJYKG-UHFFFAOYSA-N
XLogP0.54
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294749
methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
CID 154930013
acetic acid;phenylmethoxymethylbenzene
CID 175214238
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
benzyl 2-[[5-[(2-oxo-2-phenylmethoxyethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]acetate
CID 10623339
benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate
CID 87871791
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
CID 165486533
CID 66734377
CID 66734377
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
6-(phenylmethoxymethyl)-5,6-dihydro-4H-oxazine-3-carboxylic acid
CID 129201849
4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile
CID 776321

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid (CID 148607463) is 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1NCn1nnnc1COCc1ccccc1.
What is the InChIKey of 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is NDSFEWRXFYJYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O4/c21-13(22)11-12(17-24-16-11)14-8-20-10(15-18-19-20)7-23-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,17)(H,21,22).
What are the key properties of 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 148607463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).