1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C14H17F3N6O — CID 31225510

IUPAC1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccc(C(F)(F)F)nc2)nn1C(C)C
InChIInChI=1S/C14H17F3N6O/c1-8(2)23-9(3)20-12(22-23)21-13(24)19-7-10-4-5-11(18-6-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H2,19,21,22,24)
InChIKeyHJEBPSNPJPWMSU-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 31225510) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID31225510
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCc1nc(NC(=O)NCc2ccc(C(F)(F)F)nc2)nn1C(C)C
InChIInChI=1S/C14H17F3N6O/c1-8(2)23-9(3)20-12(22-23)21-13(24)19-7-10-4-5-11(18-6-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H2,19,21,22,24)
InChIKeyHJEBPSNPJPWMSU-UHFFFAOYSA-N
XLogP2.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 31225510) is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is Cc1nc(NC(=O)NCc2ccc(C(F)(F)F)nc2)nn1C(C)C.
What is the InChIKey of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is HJEBPSNPJPWMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-8(2)23-9(3)20-12(22-23)21-13(24)19-7-10-4-5-11(18-6-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H2,19,21,22,24).
What are the key properties of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 342.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 31225510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).