butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate

C6H14N4O7P2 — CID 174998950

IUPACbutylamino phosphono 1H-1,2,4-triazol-5-yl phosphate
SMILESCCCCNOP(=O)(Oc1ncn[nH]1)OP(=O)(O)O
InChIInChI=1S/C6H14N4O7P2/c1-2-3-4-9-16-19(14,17-18(11,12)13)15-6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10)(H2,11,12,13)
InChIKeyLYDQCCLBKWMOOY-UHFFFAOYSA-N
MW316.15 g/mol
LogP0.72
Rot. Bonds9

About butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate

butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate (PubChem CID 174998950) has the molecular formula C6H14N4O7P2 and a molecular weight of 316.15 g/mol. Its IUPAC name is butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate.

Molecular Properties

Compound Namebutylamino phosphono 1H-1,2,4-triazol-5-yl phosphate
PubChem CID174998950
Molecular FormulaC6H14N4O7P2
Molecular Weight316.15 g/mol
Exact Mass316.03
IUPAC Namebutylamino phosphono 1H-1,2,4-triazol-5-yl phosphate
SMILESCCCCNOP(=O)(Oc1ncn[nH]1)OP(=O)(O)O
InChIInChI=1S/C6H14N4O7P2/c1-2-3-4-9-16-19(14,17-18(11,12)13)15-6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10)(H2,11,12,13)
InChIKeyLYDQCCLBKWMOOY-UHFFFAOYSA-N
XLogP0.72
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate?
The IUPAC name of butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate (CID 174998950) is butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate.
What is the SMILES notation for butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate?
The canonical SMILES for butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate is CCCCNOP(=O)(Oc1ncn[nH]1)OP(=O)(O)O.
What is the InChIKey of butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate?
The InChIKey is LYDQCCLBKWMOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O7P2/c1-2-3-4-9-16-19(14,17-18(11,12)13)15-6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10)(H2,11,12,13).
What are the key properties of butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate?
butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate has a molecular weight of 316.15 g/mol, XLogP of 0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate is sourced from PubChem (CID 174998950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).