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

C12H12F3N5O — CID 64531263

IUPAC1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)8-3-1-2-4-9(8)19-11(21)16-6-5-10-17-7-18-20-10/h1-4,7H,5-6H2,(H2,16,19,21)(H,17,18,20)
InChIKeyPJUBXBLTQJHLTM-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.19
Rot. Bonds4

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

1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 64531263) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID64531263
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)8-3-1-2-4-9(8)19-11(21)16-6-5-10-17-7-18-20-10/h1-4,7H,5-6H2,(H2,16,19,21)(H,17,18,20)
InChIKeyPJUBXBLTQJHLTM-UHFFFAOYSA-N
XLogP2.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 64531263) is 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCc1ncn[nH]1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is PJUBXBLTQJHLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)8-3-1-2-4-9(8)19-11(21)16-6-5-10-17-7-18-20-10/h1-4,7H,5-6H2,(H2,16,19,21)(H,17,18,20).
What are the key properties of 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 299.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 64531263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).