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

C10H8F3N5O — CID 55153362

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncn[nH]1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)6-1-3-7(4-2-6)16-9(19)17-8-14-5-15-18-8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyOPMGJHXEWFHDHI-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.47
Rot. Bonds2

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

1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 55153362) has the molecular formula C10H8F3N5O and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID55153362
Molecular FormulaC10H8F3N5O
Molecular Weight271.20 g/mol
Exact Mass271.07
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncn[nH]1
InChIInChI=1S/C10H8F3N5O/c11-10(12,13)6-1-3-7(4-2-6)16-9(19)17-8-14-5-15-18-8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyOPMGJHXEWFHDHI-UHFFFAOYSA-N
XLogP2.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 55153362) is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OPMGJHXEWFHDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O/c11-10(12,13)6-1-3-7(4-2-6)16-9(19)17-8-14-5-15-18-8/h1-5H,(H3,14,15,16,17,18,19).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 271.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 55153362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).