2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine

C17H37N6OP — CID 3060557

IUPAC2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C17H37N6OP/c1-6-7-8-9-10-11-12-13-14-15-16-19-17(18)23(20-16)25(24,21(2)3)22(4)5/h6-15H2,1-5H3,(H2,18,19,20)
InChIKeyIMYXRURXTAWXOA-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.01
Rot. Bonds13

About 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine

2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine (PubChem CID 3060557) has the molecular formula C17H37N6OP and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine
PubChem CID3060557
Molecular FormulaC17H37N6OP
Molecular Weight372.50 g/mol
Exact Mass372.28
IUPAC Name2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C17H37N6OP/c1-6-7-8-9-10-11-12-13-14-15-16-19-17(18)23(20-16)25(24,21(2)3)22(4)5/h6-15H2,1-5H3,(H2,18,19,20)
InChIKeyIMYXRURXTAWXOA-UHFFFAOYSA-N
XLogP4.01
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine (CID 3060557) is 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine is CCCCCCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1.
What is the InChIKey of 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine?
The InChIKey is IMYXRURXTAWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N6OP/c1-6-7-8-9-10-11-12-13-14-15-16-19-17(18)23(20-16)25(24,21(2)3)22(4)5/h6-15H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine?
2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine has a molecular weight of 372.50 g/mol, XLogP of 4.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(dimethylamino)phosphoryl]-5-undecyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 3060557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).