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

C9H14F3N5O — CID 84599556

IUPAC1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(NC(=O)NCC(F)(F)F)c1n[nH]c(C)n1
InChIInChI=1S/C9H14F3N5O/c1-3-6(7-14-5(2)16-17-7)15-8(18)13-4-9(10,11)12/h6H,3-4H2,1-2H3,(H2,13,15,18)(H,14,16,17)
InChIKeyABDXOZYVXKODOW-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.43
Rot. Bonds4

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

1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 84599556) has the molecular formula C9H14F3N5O and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID84599556
Molecular FormulaC9H14F3N5O
Molecular Weight265.24 g/mol
Exact Mass265.12
IUPAC Name1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(NC(=O)NCC(F)(F)F)c1n[nH]c(C)n1
InChIInChI=1S/C9H14F3N5O/c1-3-6(7-14-5(2)16-17-7)15-8(18)13-4-9(10,11)12/h6H,3-4H2,1-2H3,(H2,13,15,18)(H,14,16,17)
InChIKeyABDXOZYVXKODOW-UHFFFAOYSA-N
XLogP1.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 84599556) is 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is CCC(NC(=O)NCC(F)(F)F)c1n[nH]c(C)n1.
What is the InChIKey of 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ABDXOZYVXKODOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O/c1-3-6(7-14-5(2)16-17-7)15-8(18)13-4-9(10,11)12/h6H,3-4H2,1-2H3,(H2,13,15,18)(H,14,16,17).
What are the key properties of 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 265.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 84599556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).