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

C13H29N6OP — CID 3060549

IUPAC2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine
SMILESCCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C13H29N6OP/c1-6-7-8-9-10-11-12-15-13(14)19(16-12)21(20,17(2)3)18(4)5/h6-11H2,1-5H3,(H2,14,15,16)
InChIKeyXKGHDQDRCFSEIP-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.45
Rot. Bonds9

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

2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine (PubChem CID 3060549) has the molecular formula C13H29N6OP and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine
PubChem CID3060549
Molecular FormulaC13H29N6OP
Molecular Weight316.39 g/mol
Exact Mass316.21
IUPAC Name2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine
SMILESCCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1
InChIInChI=1S/C13H29N6OP/c1-6-7-8-9-10-11-12-15-13(14)19(16-12)21(20,17(2)3)18(4)5/h6-11H2,1-5H3,(H2,14,15,16)
InChIKeyXKGHDQDRCFSEIP-UHFFFAOYSA-N
XLogP2.45
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.45
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-heptyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine (CID 3060549) is 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine is CCCCCCCc1nc(N)n(P(=O)(N(C)C)N(C)C)n1.
What is the InChIKey of 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine?
The InChIKey is XKGHDQDRCFSEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N6OP/c1-6-7-8-9-10-11-12-15-13(14)19(16-12)21(20,17(2)3)18(4)5/h6-11H2,1-5H3,(H2,14,15,16).
What are the key properties of 2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine?
2-[bis(dimethylamino)phosphoryl]-5-heptyl-1,2,4-triazol-3-amine has a molecular weight of 316.39 g/mol, XLogP of 2.45, 9 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-heptyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 3060549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).