1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid

C16H20F3N5O3 — CID 154890585

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O.C2HF3O2/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13;3-2(4,5)1(6)7/h5-7H,8H2,1-4H3,(H2,15,17,18,20);(H,6,7)
InChIKeyRLKDLRHGRIXSOF-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.70
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid

1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 154890585) has the molecular formula C16H20F3N5O3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID154890585
Molecular FormulaC16H20F3N5O3
Molecular Weight387.36 g/mol
Exact Mass387.15
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O.C2HF3O2/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13;3-2(4,5)1(6)7/h5-7H,8H2,1-4H3,(H2,15,17,18,20);(H,6,7)
InChIKeyRLKDLRHGRIXSOF-UHFFFAOYSA-N
XLogP2.70
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid (CID 154890585) is 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is RLKDLRHGRIXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.C2HF3O2/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13;3-2(4,5)1(6)7/h5-7H,8H2,1-4H3,(H2,15,17,18,20);(H,6,7).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid?
1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 387.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).