N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate

C6H16N4O7P2 — CID 174998951

IUPACN-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate
SMILESCCCCNc1ncn[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12N4.H4O7P2/c1-2-3-4-7-6-8-5-9-10-6;1-8(2,3)7-9(4,5)6/h5H,2-4H2,1H3,(H2,7,8,9,10);(H2,1,2,3)(H2,4,5,6)
InChIKeyIXRRXOZESPJTOP-UHFFFAOYSA-N
MW318.16 g/mol
LogP0.21
Rot. Bonds6

About N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate

N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate (PubChem CID 174998951) has the molecular formula C6H16N4O7P2 and a molecular weight of 318.16 g/mol. Its IUPAC name is N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate.

Molecular Properties

Compound NameN-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate
PubChem CID174998951
Molecular FormulaC6H16N4O7P2
Molecular Weight318.16 g/mol
Exact Mass318.05
IUPAC NameN-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate
SMILESCCCCNc1ncn[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12N4.H4O7P2/c1-2-3-4-7-6-8-5-9-10-6;1-8(2,3)7-9(4,5)6/h5H,2-4H2,1H3,(H2,7,8,9,10);(H2,1,2,3)(H2,4,5,6)
InChIKeyIXRRXOZESPJTOP-UHFFFAOYSA-N
XLogP0.21
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.16
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate?
The IUPAC name of N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate (CID 174998951) is N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate.
What is the SMILES notation for N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate?
The canonical SMILES for N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate is CCCCNc1ncn[nH]1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate?
The InChIKey is IXRRXOZESPJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.H4O7P2/c1-2-3-4-7-6-8-5-9-10-6;1-8(2,3)7-9(4,5)6/h5H,2-4H2,1H3,(H2,7,8,9,10);(H2,1,2,3)(H2,4,5,6).
What are the key properties of N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate?
N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate has a molecular weight of 318.16 g/mol, XLogP of 0.21, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1H-1,2,4-triazol-5-amine;phosphono dihydrogen phosphate is sourced from PubChem (CID 174998951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).