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

C18H18FN5O — CID 31259185

IUPAC1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-12-6-8-13(9-7-12)10-11-20-18(25)22-17-21-16(23-24-17)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyLMROYIDOARKGQE-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.28
Rot. Bonds5

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

1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea (PubChem CID 31259185) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea
PubChem CID31259185
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(CCNC(=O)Nc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-12-6-8-13(9-7-12)10-11-20-18(25)22-17-21-16(23-24-17)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyLMROYIDOARKGQE-UHFFFAOYSA-N
XLogP3.28
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea (CID 31259185) is 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea is Cc1ccc(CCNC(=O)Nc2n[nH]c(-c3ccccc3F)n2)cc1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea?
The InChIKey is LMROYIDOARKGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-12-6-8-13(9-7-12)10-11-20-18(25)22-17-21-16(23-24-17)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea?
1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea has a molecular weight of 339.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 31259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).