2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate

C9H19N4O4P — CID 172570739

IUPAC2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
SMILESCn1cc(CCCCOP(=O)(O)OCCN)nn1
InChIInChI=1S/C9H19N4O4P/c1-13-8-9(11-12-13)4-2-3-6-16-18(14,15)17-7-5-10/h8H,2-7,10H2,1H3,(H,14,15)
InChIKeySILZQPFAKHMDRM-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.23
Rot. Bonds9

About 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate

2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate (PubChem CID 172570739) has the molecular formula C9H19N4O4P and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
PubChem CID172570739
Molecular FormulaC9H19N4O4P
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
SMILESCn1cc(CCCCOP(=O)(O)OCCN)nn1
InChIInChI=1S/C9H19N4O4P/c1-13-8-9(11-12-13)4-2-3-6-16-18(14,15)17-7-5-10/h8H,2-7,10H2,1H3,(H,14,15)
InChIKeySILZQPFAKHMDRM-UHFFFAOYSA-N
XLogP0.23
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
CID 170289049
methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
CID 170288871
N'-[2-(1-methyltriazol-4-yl)ethyl]ethane-1,2-diamine
CID 70457819
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
(1-methyltriazol-4-yl)methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
CID 158126400
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
2-methyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054917
4-[1-[3-[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropyl]triazol-4-yl]butyl methyl hydrogen phosphate
CID 148804761
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate?
The IUPAC name of 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate (CID 172570739) is 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate?
The canonical SMILES for 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate is Cn1cc(CCCCOP(=O)(O)OCCN)nn1.
What is the InChIKey of 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate?
The InChIKey is SILZQPFAKHMDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N4O4P/c1-13-8-9(11-12-13)4-2-3-6-16-18(14,15)17-7-5-10/h8H,2-7,10H2,1H3,(H,14,15).
What are the key properties of 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate?
2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate has a molecular weight of 278.25 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate is sourced from PubChem (CID 172570739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).