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

C19H18F3N5O3 — CID 1297913

IUPAC1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C19H18F3N5O3/c1-29-15-7-6-14(9-16(15)30-2)24-18(28)25-17-23-11-27(26-17)10-12-4-3-5-13(8-12)19(20,21)22/h3-9,11H,10H2,1-2H3,(H2,24,25,26,28)
InChIKeyYHDLGXRWJVGSTG-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.01
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea (PubChem CID 1297913) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
PubChem CID1297913
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC
InChIInChI=1S/C19H18F3N5O3/c1-29-15-7-6-14(9-16(15)30-2)24-18(28)25-17-23-11-27(26-17)10-12-4-3-5-13(8-12)19(20,21)22/h3-9,11H,10H2,1-2H3,(H2,24,25,26,28)
InChIKeyYHDLGXRWJVGSTG-UHFFFAOYSA-N
XLogP4.01
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea (CID 1297913) is 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea is COc1ccc(NC(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
The InChIKey is YHDLGXRWJVGSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-29-15-7-6-14(9-16(15)30-2)24-18(28)25-17-23-11-27(26-17)10-12-4-3-5-13(8-12)19(20,21)22/h3-9,11H,10H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea has a molecular weight of 421.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 1297913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).