1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea

C17H17FN6O — CID 18565892

IUPAC1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea
SMILESCc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2F)cc1C
InChIInChI=1S/C17H17FN6O/c1-11-7-8-13(9-12(11)2)24-16(21-22-23-24)10-19-17(25)20-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,25)
InChIKeyNCRCFAOQXDSMDB-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.74
Rot. Bonds4

About 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea

1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea (PubChem CID 18565892) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea
PubChem CID18565892
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea
SMILESCc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2F)cc1C
InChIInChI=1S/C17H17FN6O/c1-11-7-8-13(9-12(11)2)24-16(21-22-23-24)10-19-17(25)20-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,25)
InChIKeyNCRCFAOQXDSMDB-UHFFFAOYSA-N
XLogP2.74
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea (CID 18565892) is 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea is Cc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2F)cc1C.
What is the InChIKey of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea?
The InChIKey is NCRCFAOQXDSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O/c1-11-7-8-13(9-12(11)2)24-16(21-22-23-24)10-19-17(25)20-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea?
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea has a molecular weight of 340.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 18565892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).