[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate

C22H26ClN5O3 — CID 122505879

About [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate

[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (PubChem CID 122505879) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
• PubChem CID: 122505879
• Molecular Formula: C22H26ClN5O3
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.17
• IUPAC Name: [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
• SMILES: COC[C@@H](C)NC(=O)Oc1cc(-c2ccc(C)cc2Cl)cc(-n2nnnc2C(C)C)c1
• InChI: InChI=1S/C22H26ClN5O3/c1-13(2)21-25-26-27-28(21)17-9-16(19-7-6-14(3)8-20(19)23)10-18(11-17)31-22(29)24-15(4)12-30-5/h6-11,13,15H,12H2,1-5H3,(H,24,29)/t15-/m1/s1
• InChIKey: NGAZPIVEMPWIPL-OAHLLOKOSA-N
• XLogP: 4.54
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?

The IUPAC name of [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate (CID 122505879) is [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate.

What is the SMILES notation for [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?

The canonical SMILES for [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is COC[C@@H](C)NC(=O)Oc1cc(-c2ccc(C)cc2Cl)cc(-n2nnnc2C(C)C)c1.

What is the InChIKey of [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?

The InChIKey is NGAZPIVEMPWIPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-13(2)21-25-26-27-28(21)17-9-16(19-7-6-14(3)8-20(19)23)10-18(11-17)31-22(29)24-15(4)12-30-5/h6-11,13,15H,12H2,1-5H3,(H,24,29)/t15-/m1/s1.

What are the key properties of [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate?

[3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate has a molecular weight of 443.94 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloro-4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 122505879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).