methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate

C19H18ClN5O3 — CID 71615286

IUPACmethyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CNC(=O)Nc3cccc(CCl)c3)nn2)cc1
InChIInChI=1S/C19H18ClN5O3/c1-28-18(26)14-5-7-17(8-6-14)25-12-16(23-24-25)11-21-19(27)22-15-4-2-3-13(9-15)10-20/h2-9,12H,10-11H2,1H3,(H2,21,22,27)
InChIKeyGFGHCPRCWMDYSM-UHFFFAOYSA-N
MW399.84 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate

methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate (PubChem CID 71615286) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate
PubChem CID71615286
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CNC(=O)Nc3cccc(CCl)c3)nn2)cc1
InChIInChI=1S/C19H18ClN5O3/c1-28-18(26)14-5-7-17(8-6-14)25-12-16(23-24-25)11-21-19(27)22-15-4-2-3-13(9-15)10-20/h2-9,12H,10-11H2,1H3,(H2,21,22,27)
InChIKeyGFGHCPRCWMDYSM-UHFFFAOYSA-N
XLogP3.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate (CID 71615286) is methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(CNC(=O)Nc3cccc(CCl)c3)nn2)cc1.
What is the InChIKey of methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate?
The InChIKey is GFGHCPRCWMDYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-28-18(26)14-5-7-17(8-6-14)25-12-16(23-24-25)11-21-19(27)22-15-4-2-3-13(9-15)10-20/h2-9,12H,10-11H2,1H3,(H2,21,22,27).
What are the key properties of methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate?
methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate has a molecular weight of 399.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate is sourced from PubChem (CID 71615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).