1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione

C20H28N12O3 — CID 155097519

About 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155097519) has the molecular formula C20H28N12O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 155097519
• Molecular Formula: C20H28N12O3
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.24
• IUPAC Name: 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: CC(C)n1cc(Cn2c(=O)n(Cc3cn(C)nn3)c(=O)n(Cc3cn(C(C)(C)C)nn3)c2=O)nn1
• InChI: InChI=1S/C20H28N12O3/c1-13(2)31-11-15(22-25-31)9-29-17(33)28(8-14-7-27(6)24-21-14)18(34)30(19(29)35)10-16-12-32(26-23-16)20(3,4)5/h7,11-13H,8-10H2,1-6H3
• InChIKey: DKOJOVWCFAZKFK-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 158.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 155097519) is 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione is CC(C)n1cc(Cn2c(=O)n(Cc3cn(C)nn3)c(=O)n(Cc3cn(C(C)(C)C)nn3)c2=O)nn1.

What is the InChIKey of 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is DKOJOVWCFAZKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N12O3/c1-13(2)31-11-15(22-25-31)9-29-17(33)28(8-14-7-27(6)24-21-14)18(34)30(19(29)35)10-16-12-32(26-23-16)20(3,4)5/h7,11-13H,8-10H2,1-6H3.

What are the key properties of 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione?

1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 484.53 g/mol, XLogP of -1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-tert-butyltriazol-4-yl)methyl]-3-[(1-methyltriazol-4-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155097519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).