[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate

C24H32N5O5P — CID 162666917

IUPAC[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OP(=O)(OCC)OCC)ccc3C)cc2)nn1
InChIInChI=1S/C24H32N5O5P/c1-5-8-9-20-17-29(28-27-20)21-13-11-19(12-14-21)25-24(30)26-23-16-22(15-10-18(23)4)34-35(31,32-6-2)33-7-3/h10-17H,5-9H2,1-4H3,(H2,25,26,30)
InChIKeyVTIZPVBKWQTVIZ-UHFFFAOYSA-N
MW501.52 g/mol
LogP6.12
Rot. Bonds12

About [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate

[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate (PubChem CID 162666917) has the molecular formula C24H32N5O5P and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate.

Molecular Properties

Compound Name[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate
PubChem CID162666917
Molecular FormulaC24H32N5O5P
Molecular Weight501.52 g/mol
Exact Mass501.21
IUPAC Name[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OP(=O)(OCC)OCC)ccc3C)cc2)nn1
InChIInChI=1S/C24H32N5O5P/c1-5-8-9-20-17-29(28-27-20)21-13-11-19(12-14-21)25-24(30)26-23-16-22(15-10-18(23)4)34-35(31,32-6-2)33-7-3/h10-17H,5-9H2,1-4H3,(H2,25,26,30)
InChIKeyVTIZPVBKWQTVIZ-UHFFFAOYSA-N
XLogP6.12
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-butyl-1H-1,2,3-triazol-1-yl)phenyl]-1-[5-(cyclopentyloxy)-2-methylphenyl]urea
CID 122455326
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[5-(methoxymethoxy)-2-methylphenyl]urea
CID 122455386
Diethyl 2-[1-[4-(o-tolylcarbamoylamino)phenyl]triazol-4-yl]ethyl phosphate
CID 129906772
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(5-hydroxy-2-methylphenyl)urea
CID 162647417
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-[2-methyl-5-(oxolan-3-yloxy)phenyl]urea
CID 162670616
1-[4-(4-Butyltriazol-1-yl)-2-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455268
1-[4-(4-Butyltriazol-1-yl)-3-methoxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122494825
2-[1-[4-[(2-Methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl dihydrogen phosphate
CID 122455366
1-[5-(Methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
CID 122494829
1-[2-(Aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
CID 151708851
1-[2-(Aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
CID 174932569

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate?
The IUPAC name of [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate (CID 162666917) is [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate.
What is the SMILES notation for [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate?
The canonical SMILES for [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OP(=O)(OCC)OCC)ccc3C)cc2)nn1.
What is the InChIKey of [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate?
The InChIKey is VTIZPVBKWQTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N5O5P/c1-5-8-9-20-17-29(28-27-20)21-13-11-19(12-14-21)25-24(30)26-23-16-22(15-10-18(23)4)34-35(31,32-6-2)33-7-3/h10-17H,5-9H2,1-4H3,(H2,25,26,30).
What are the key properties of [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate?
[3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate has a molecular weight of 501.52 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-butyltriazol-1-yl)phenyl]carbamoylamino]-4-methylphenyl] diethyl phosphate is sourced from PubChem (CID 162666917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).