1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea

C13H13ClF3N5O2 — CID 71793300

IUPAC1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)Nc2ccccc2Cl)c1=O
InChIInChI=1S/C13H13ClF3N5O2/c1-21-10(13(15,16)17)20-22(12(21)24)7-6-18-11(23)19-9-5-3-2-4-8(9)14/h2-5H,6-7H2,1H3,(H2,18,19,23)
InChIKeyLZNQAAQOOZCVPN-UHFFFAOYSA-N
MW363.73 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea

1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 71793300) has the molecular formula C13H13ClF3N5O2 and a molecular weight of 363.73 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
PubChem CID71793300
Molecular FormulaC13H13ClF3N5O2
Molecular Weight363.73 g/mol
Exact Mass363.07
IUPAC Name1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)Nc2ccccc2Cl)c1=O
InChIInChI=1S/C13H13ClF3N5O2/c1-21-10(13(15,16)17)20-22(12(21)24)7-6-18-11(23)19-9-5-3-2-4-8(9)14/h2-5H,6-7H2,1H3,(H2,18,19,23)
InChIKeyLZNQAAQOOZCVPN-UHFFFAOYSA-N
XLogP2.08
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea (CID 71793300) is 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea is Cn1c(C(F)(F)F)nn(CCNC(=O)Nc2ccccc2Cl)c1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea?
The InChIKey is LZNQAAQOOZCVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2/c1-21-10(13(15,16)17)20-22(12(21)24)7-6-18-11(23)19-9-5-3-2-4-8(9)14/h2-5H,6-7H2,1H3,(H2,18,19,23).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea?
1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 363.73 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 71793300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).