1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

C11H12ClFN6O — CID 18566025

IUPAC1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESO=C(NCCCl)NCc1nnnn1-c1cccc(F)c1
InChIInChI=1S/C11H12ClFN6O/c12-4-5-14-11(20)15-7-10-16-17-18-19(10)9-3-1-2-8(13)6-9/h1-3,6H,4-5,7H2,(H2,14,15,20)
InChIKeyZFZMEOQXAIOESQ-UHFFFAOYSA-N
MW298.71 g/mol
LogP0.84
Rot. Bonds5

About 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (PubChem CID 18566025) has the molecular formula C11H12ClFN6O and a molecular weight of 298.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
PubChem CID18566025
Molecular FormulaC11H12ClFN6O
Molecular Weight298.71 g/mol
Exact Mass298.07
IUPAC Name1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESO=C(NCCCl)NCc1nnnn1-c1cccc(F)c1
InChIInChI=1S/C11H12ClFN6O/c12-4-5-14-11(20)15-7-10-16-17-18-19(10)9-3-1-2-8(13)6-9/h1-3,6H,4-5,7H2,(H2,14,15,20)
InChIKeyZFZMEOQXAIOESQ-UHFFFAOYSA-N
XLogP0.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (CID 18566025) is 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is O=C(NCCCl)NCc1nnnn1-c1cccc(F)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is ZFZMEOQXAIOESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN6O/c12-4-5-14-11(20)15-7-10-16-17-18-19(10)9-3-1-2-8(13)6-9/h1-3,6H,4-5,7H2,(H2,14,15,20).
What are the key properties of 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 298.71 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 18566025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).