4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate

C12H23N4O5P — CID 170289049

IUPAC4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
SMILESNC(=O)CCCCCn1cc(CCCCOP(=O)(O)O)nn1
InChIInChI=1S/C12H23N4O5P/c13-12(17)7-2-1-4-8-16-10-11(14-15-16)6-3-5-9-21-22(18,19)20/h10H,1-9H2,(H2,13,17)(H2,18,19,20)
InChIKeyRERLICYLNMMQCX-UHFFFAOYSA-N
MW334.31 g/mol
LogP0.76
Rot. Bonds12

About 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate

4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate (PubChem CID 170289049) has the molecular formula C12H23N4O5P and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
PubChem CID170289049
Molecular FormulaC12H23N4O5P
Molecular Weight334.31 g/mol
Exact Mass334.14
IUPAC Name4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
SMILESNC(=O)CCCCCn1cc(CCCCOP(=O)(O)O)nn1
InChIInChI=1S/C12H23N4O5P/c13-12(17)7-2-1-4-8-16-10-11(14-15-16)6-3-5-9-21-22(18,19)20/h10H,1-9H2,(H2,13,17)(H2,18,19,20)
InChIKeyRERLICYLNMMQCX-UHFFFAOYSA-N
XLogP0.76
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
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 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate?
The IUPAC name of 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate (CID 170289049) is 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate.
What is the SMILES notation for 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate?
The canonical SMILES for 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate is NC(=O)CCCCCn1cc(CCCCOP(=O)(O)O)nn1.
What is the InChIKey of 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate?
The InChIKey is RERLICYLNMMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N4O5P/c13-12(17)7-2-1-4-8-16-10-11(14-15-16)6-3-5-9-21-22(18,19)20/h10H,1-9H2,(H2,13,17)(H2,18,19,20).
What are the key properties of 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate?
4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate has a molecular weight of 334.31 g/mol, XLogP of 0.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate is sourced from PubChem (CID 170289049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).