1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea

C12H21F3N6O — CID 126839203

IUPAC1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea
SMILESCCC(C)C(NC(=O)NCc1nc(N(C)C)n[nH]1)C(F)(F)F
InChIInChI=1S/C12H21F3N6O/c1-5-7(2)9(12(13,14)15)18-11(22)16-6-8-17-10(20-19-8)21(3)4/h7,9H,5-6H2,1-4H3,(H2,16,18,22)(H,17,19,20)
InChIKeyXQDWLJYJFSWRQG-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.65
Rot. Bonds6

About 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea

1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea (PubChem CID 126839203) has the molecular formula C12H21F3N6O and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea
PubChem CID126839203
Molecular FormulaC12H21F3N6O
Molecular Weight322.34 g/mol
Exact Mass322.17
IUPAC Name1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea
SMILESCCC(C)C(NC(=O)NCc1nc(N(C)C)n[nH]1)C(F)(F)F
InChIInChI=1S/C12H21F3N6O/c1-5-7(2)9(12(13,14)15)18-11(22)16-6-8-17-10(20-19-8)21(3)4/h7,9H,5-6H2,1-4H3,(H2,16,18,22)(H,17,19,20)
InChIKeyXQDWLJYJFSWRQG-UHFFFAOYSA-N
XLogP1.65
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea?
The IUPAC name of 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea (CID 126839203) is 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea.
What is the SMILES notation for 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea?
The canonical SMILES for 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea is CCC(C)C(NC(=O)NCc1nc(N(C)C)n[nH]1)C(F)(F)F.
What is the InChIKey of 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea?
The InChIKey is XQDWLJYJFSWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N6O/c1-5-7(2)9(12(13,14)15)18-11(22)16-6-8-17-10(20-19-8)21(3)4/h7,9H,5-6H2,1-4H3,(H2,16,18,22)(H,17,19,20).
What are the key properties of 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea?
1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea has a molecular weight of 322.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-(1,1,1-trifluoro-3-methylpentan-2-yl)urea is sourced from PubChem (CID 126839203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).