1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

C12H13BrFN5O — CID 138022624

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2ccc(F)cc2Br)n[nH]1
InChIInChI=1S/C12H13BrFN5O/c1-7-17-11(19-18-7)6-16-12(20)15-5-8-2-3-9(14)4-10(8)13/h2-4H,5-6H2,1H3,(H2,15,16,20)(H,17,18,19)
InChIKeyDBPGFKIAJFAPLM-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.01
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 138022624) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID138022624
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCc2ccc(F)cc2Br)n[nH]1
InChIInChI=1S/C12H13BrFN5O/c1-7-17-11(19-18-7)6-16-12(20)15-5-8-2-3-9(14)4-10(8)13/h2-4H,5-6H2,1H3,(H2,15,16,20)(H,17,18,19)
InChIKeyDBPGFKIAJFAPLM-UHFFFAOYSA-N
XLogP2.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

2-(2-bromo-4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 167947878
1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 146140533
4-(3-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 77078604
N-[(2-bromo-4-fluorophenyl)methyl]-2-(methylamino)acetamide
CID 119739043
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
1-(4-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
CID 115645187
1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea
CID 154878175
2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 136573388
1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 165449469
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
2-bromo-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028844
(2S,4S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624298

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 138022624) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CNC(=O)NCc2ccc(F)cc2Br)n[nH]1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is DBPGFKIAJFAPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c1-7-17-11(19-18-7)6-16-12(20)15-5-8-2-3-9(14)4-10(8)13/h2-4H,5-6H2,1H3,(H2,15,16,20)(H,17,18,19).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 342.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 138022624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).