1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C12H13F3N6O2 — CID 167970185

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCCn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C12H13F3N6O2/c1-2-21-6-18-20-9(21)5-17-11(23)19-8-3-7(12(13,14)15)4-16-10(8)22/h3-4,6H,2,5H2,1H3,(H,16,22)(H2,17,19,23)
InChIKeyGEEAPMFHCCQDRH-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.33
Rot. Bonds4

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 167970185) has the molecular formula C12H13F3N6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID167970185
Molecular FormulaC12H13F3N6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCCn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C12H13F3N6O2/c1-2-21-6-18-20-9(21)5-17-11(23)19-8-3-7(12(13,14)15)4-16-10(8)22/h3-4,6H,2,5H2,1H3,(H,16,22)(H2,17,19,23)
InChIKeyGEEAPMFHCCQDRH-UHFFFAOYSA-N
XLogP1.33
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 167970185) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is CCn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is GEEAPMFHCCQDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O2/c1-2-21-6-18-20-9(21)5-17-11(23)19-8-3-7(12(13,14)15)4-16-10(8)22/h3-4,6H,2,5H2,1H3,(H,16,22)(H2,17,19,23).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 330.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 167970185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).