1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C10H16F3N5O — CID 86792368

IUPAC1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)c1nnc(CNC(=O)NCC(F)(F)F)n1C
InChIInChI=1S/C10H16F3N5O/c1-6(2)8-17-16-7(18(8)3)4-14-9(19)15-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19)
InChIKeyYBRRKOADEBJDAJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.30
Rot. Bonds4

About 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86792368) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86792368
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)c1nnc(CNC(=O)NCC(F)(F)F)n1C
InChIInChI=1S/C10H16F3N5O/c1-6(2)8-17-16-7(18(8)3)4-14-9(19)15-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19)
InChIKeyYBRRKOADEBJDAJ-UHFFFAOYSA-N
XLogP1.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 86792368) is 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)c1nnc(CNC(=O)NCC(F)(F)F)n1C.
What is the InChIKey of 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YBRRKOADEBJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c1-6(2)8-17-16-7(18(8)3)4-14-9(19)15-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 279.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86792368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).