1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea

C18H15F3N6O4 — CID 17388069

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N6O4/c1-31-15-8-13(27(29)30)5-6-14(15)23-17(28)24-16-22-10-26(25-16)9-11-3-2-4-12(7-11)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,25,28)
InChIKeyGCRQUAWDDYOOIJ-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.91
Rot. Bonds6

About 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea

1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea (PubChem CID 17388069) has the molecular formula C18H15F3N6O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
PubChem CID17388069
Molecular FormulaC18H15F3N6O4
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N6O4/c1-31-15-8-13(27(29)30)5-6-14(15)23-17(28)24-16-22-10-26(25-16)9-11-3-2-4-12(7-11)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,25,28)
InChIKeyGCRQUAWDDYOOIJ-UHFFFAOYSA-N
XLogP3.91
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea (CID 17388069) is 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The InChIKey is GCRQUAWDDYOOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O4/c1-31-15-8-13(27(29)30)5-6-14(15)23-17(28)24-16-22-10-26(25-16)9-11-3-2-4-12(7-11)18(19,20)21/h2-8,10H,9H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea has a molecular weight of 436.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 17388069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).