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

C10H8F3N5O2 — CID 115565023

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ncn[nH]1
InChIInChI=1S/C10H8F3N5O2/c11-10(12,13)20-7-3-1-6(2-4-7)16-9(19)17-8-14-5-15-18-8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyKFVUDDOBXVMNQA-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.35
Rot. Bonds3

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

1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115565023) has the molecular formula C10H8F3N5O2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115565023
Molecular FormulaC10H8F3N5O2
Molecular Weight287.20 g/mol
Exact Mass287.06
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ncn[nH]1
InChIInChI=1S/C10H8F3N5O2/c11-10(12,13)20-7-3-1-6(2-4-7)16-9(19)17-8-14-5-15-18-8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyKFVUDDOBXVMNQA-UHFFFAOYSA-N
XLogP2.35
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
CID 108892744
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 723660
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl] hydrogen carbonate
CID 90282270
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 149204916

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 115565023) is 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KFVUDDOBXVMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2/c11-10(12,13)20-7-3-1-6(2-4-7)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-(trifluoromethoxy)phenyl]urea?
1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 287.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115565023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).