2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate

C18H20N5O5P — CID 122455366

IUPAC2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOP(=O)(O)O)nn2)cc1
InChIInChI=1S/C18H20N5O5P/c1-13-4-2-3-5-17(13)20-18(24)19-14-6-8-16(9-7-14)23-12-15(21-22-23)10-11-28-29(25,26)27/h2-9,12H,10-11H2,1H3,(H2,19,20,24)(H2,25,26,27)
InChIKeyZEJFJRSHPIEZRU-UHFFFAOYSA-N
MW417.36 g/mol
LogP2.87
Rot. Bonds7

About 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate

2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate (PubChem CID 122455366) has the molecular formula C18H20N5O5P and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate
PubChem CID122455366
Molecular FormulaC18H20N5O5P
Molecular Weight417.36 g/mol
Exact Mass417.12
IUPAC Name2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOP(=O)(O)O)nn2)cc1
InChIInChI=1S/C18H20N5O5P/c1-13-4-2-3-5-17(13)20-18(24)19-14-6-8-16(9-7-14)23-12-15(21-22-23)10-11-28-29(25,26)27/h2-9,12H,10-11H2,1H3,(H2,19,20,24)(H2,25,26,27)
InChIKeyZEJFJRSHPIEZRU-UHFFFAOYSA-N
XLogP2.87
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate (CID 122455366) is 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOP(=O)(O)O)nn2)cc1.
What is the InChIKey of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate?
The InChIKey is ZEJFJRSHPIEZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O5P/c1-13-4-2-3-5-17(13)20-18(24)19-14-6-8-16(9-7-14)23-12-15(21-22-23)10-11-28-29(25,26)27/h2-9,12H,10-11H2,1H3,(H2,19,20,24)(H2,25,26,27).
What are the key properties of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate?
2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate has a molecular weight of 417.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 122455366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).