3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H22N8O2 — CID 86902624

IUPAC3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C20H22N8O2/c1-14-17(15(2)28-20(23-14)21-13-22-28)9-10-18(29)30-12-6-11-27-25-19(24-26-27)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyYCYYPUVXKIEVFZ-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.96
Rot. Bonds8

About 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 86902624) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID86902624
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C20H22N8O2/c1-14-17(15(2)28-20(23-14)21-13-22-28)9-10-18(29)30-12-6-11-27-25-19(24-26-27)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyYCYYPUVXKIEVFZ-UHFFFAOYSA-N
XLogP1.96
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 86902624) is 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OCCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is YCYYPUVXKIEVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-14-17(15(2)28-20(23-14)21-13-22-28)9-10-18(29)30-12-6-11-27-25-19(24-26-27)16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 406.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 86902624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).