5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C20H22ClN5 — CID 112950254

About 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950254) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

• Compound Name: 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
• PubChem CID: 112950254
• Molecular Formula: C20H22ClN5
• Molecular Weight: 367.88 g/mol
• Exact Mass: 367.16
• IUPAC Name: 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
• SMILES: Cc1cccc(C(C)C)c1Nc1nncc(NCc2ccccc2Cl)n1
• InChI: InChI=1S/C20H22ClN5/c1-13(2)16-9-6-7-14(3)19(16)25-20-24-18(12-23-26-20)22-11-15-8-4-5-10-17(15)21/h4-10,12-13H,11H2,1-3H3,(H2,22,24,25,26)
• InChIKey: KOUVEUGFGPIVAL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?

The IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112950254) is 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

What is the SMILES notation for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?

The canonical SMILES for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(C(C)C)c1Nc1nncc(NCc2ccccc2Cl)n1.

What is the InChIKey of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?

The InChIKey is KOUVEUGFGPIVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-13(2)16-9-6-7-14(3)19(16)25-20-24-18(12-23-26-20)22-11-15-8-4-5-10-17(15)21/h4-10,12-13H,11H2,1-3H3,(H2,22,24,25,26).

What are the key properties of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?

5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 367.88 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).