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

C15H17N7O3 — CID 153294739

IUPAC4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1NCn1nnnc1CCCCc1ccccc1
InChIInChI=1S/C15H17N7O3/c23-15(24)13-14(19-25-18-13)16-10-22-12(17-20-21-22)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,19)(H,23,24)
InChIKeyONEIKWYBHMWAQB-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.39
Rot. Bonds9

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

4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 153294739) has the molecular formula C15H17N7O3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID153294739
Molecular FormulaC15H17N7O3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1NCn1nnnc1CCCCc1ccccc1
InChIInChI=1S/C15H17N7O3/c23-15(24)13-14(19-25-18-13)16-10-22-12(17-20-21-22)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,19)(H,23,24)
InChIKeyONEIKWYBHMWAQB-UHFFFAOYSA-N
XLogP1.39
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 148607463
4-[[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294749
N-[(1R)-1-cyclopropylethyl]-2-[5-(3-phenylpropyl)tetrazol-1-yl]acetamide
CID 97222196
methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
CID 154930013
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
4-benzamido-1,2,5-oxadiazole-3-carboxylic acid
CID 84614613
1-[[(3S)-oxolan-3-yl]methyl]-5-(3-phenylpropyl)tetrazole
CID 96563463
1-(oxolan-2-ylmethyl)-5-(3-phenylpropyl)tetrazole
CID 71860522
1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenylpropyl)tetrazole
CID 96563588
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid (CID 153294739) is 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1NCn1nnnc1CCCCc1ccccc1.
What is the InChIKey of 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is ONEIKWYBHMWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O3/c23-15(24)13-14(19-25-18-13)16-10-22-12(17-20-21-22)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,19)(H,23,24).
What are the key properties of 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid?
4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 153294739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).