(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C24H18N6O2 — CID 135937043

About (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135937043) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135937043
• Molecular Formula: C24H18N6O2
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.15
• IUPAC Name: (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2cccc(C#N)c2)C(c2cccc3ccccc23)n2nnnc2N1
• InChI: InChI=1S/C24H18N6O2/c1-15-21(23(31)32-14-17-7-4-6-16(12-17)13-25)22(30-24(26-15)27-28-29-30)20-11-5-9-18-8-2-3-10-19(18)20/h2-12,22H,14H2,1H3,(H,26,27,29)
• InChIKey: FMZOZGINCSKLRP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135937043) is (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2cccc(C#N)c2)C(c2cccc3ccccc23)n2nnnc2N1.

What is the InChIKey of (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FMZOZGINCSKLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c1-15-21(23(31)32-14-17-7-4-6-16(12-17)13-25)22(30-24(26-15)27-28-29-30)20-11-5-9-18-8-2-3-10-19(18)20/h2-12,22H,14H2,1H3,(H,26,27,29).

What are the key properties of (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135937043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).