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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
CID 170288871
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
CID 172570739
4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate
CID 160521411
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
3-[2-[4-(3-aminopropyl)triazol-1-yl]ethylsulfonyl]propanamide
CID 106221658
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[6-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]hexyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol
CID 11628869
5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699

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).