3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide

C18H30N6O3 — CID 71147677

IUPAC3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide
SMILESCCCCNC(=O)c1nnc(C(=O)NCCCC)c(C(=O)NCCCC)n1
InChIInChI=1S/C18H30N6O3/c1-4-7-10-19-16(25)13-14(17(26)20-11-8-5-2)23-24-15(22-13)18(27)21-12-9-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyCVOQJDZQURULSC-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.46
Rot. Bonds12

About 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide

3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide (PubChem CID 71147677) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide.

Molecular Properties

Compound Name3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide
PubChem CID71147677
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide
SMILESCCCCNC(=O)c1nnc(C(=O)NCCCC)c(C(=O)NCCCC)n1
InChIInChI=1S/C18H30N6O3/c1-4-7-10-19-16(25)13-14(17(26)20-11-8-5-2)23-24-15(22-13)18(27)21-12-9-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)
InChIKeyCVOQJDZQURULSC-UHFFFAOYSA-N
XLogP1.46
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide?
The IUPAC name of 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide (CID 71147677) is 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide.
What is the SMILES notation for 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide?
The canonical SMILES for 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide is CCCCNC(=O)c1nnc(C(=O)NCCCC)c(C(=O)NCCCC)n1.
What is the InChIKey of 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide?
The InChIKey is CVOQJDZQURULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-4-7-10-19-16(25)13-14(17(26)20-11-8-5-2)23-24-15(22-13)18(27)21-12-9-6-3/h4-12H2,1-3H3,(H,19,25)(H,20,26)(H,21,27).
What are the key properties of 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide?
3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide has a molecular weight of 378.48 g/mol, XLogP of 1.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide is sourced from PubChem (CID 71147677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).