dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate

C14H17N5O4 — CID 94971666

IUPACdimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nnnc2CCCN)c1
InChIInChI=1S/C14H17N5O4/c1-22-13(20)9-6-10(14(21)23-2)8-11(7-9)19-12(4-3-5-15)16-17-18-19/h6-8H,3-5,15H2,1-2H3
InChIKeyDUMNOEPEHPASDF-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.13
Rot. Bonds6

About dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 94971666) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID94971666
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Namedimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2nnnc2CCCN)c1
InChIInChI=1S/C14H17N5O4/c1-22-13(20)9-6-10(14(21)23-2)8-11(7-9)19-12(4-3-5-15)16-17-18-19/h6-8H,3-5,15H2,1-2H3
InChIKeyDUMNOEPEHPASDF-UHFFFAOYSA-N
XLogP0.13
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-(3,5-dichlorophenyl)tetrazol-5-yl]propan-1-amine
CID 82228072
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969
propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
3-[5-(3-aminopropyl)tetrazol-1-yl]phenol
CID 82228068
3-[1-(3,4-diethoxyphenyl)tetrazol-5-yl]propan-1-amine
CID 82228131
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
4-[5-(3-aminopropyl)tetrazol-1-yl]benzenesulfonamide
CID 82228095
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
CID 69004448
methyl 3,5-bis[3-[[3,5-bis(3-aminopropyl)benzoyl]amino]propyl]benzoate
CID 102439261

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate (CID 94971666) is dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2nnnc2CCCN)c1.
What is the InChIKey of dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is DUMNOEPEHPASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-22-13(20)9-6-10(14(21)23-2)8-11(7-9)19-12(4-3-5-15)16-17-18-19/h6-8H,3-5,15H2,1-2H3.
What are the key properties of dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 319.32 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-(3-aminopropyl)tetrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 94971666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).