[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid

C16H11F3N4O3 — CID 66968768

IUPAC[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F3N4O3/c17-16(18,19)26-13-7-5-12(6-8-13)23-9-20-14(22-23)10-1-3-11(4-2-10)21-15(24)25/h1-9,21H,(H,24,25)
InChIKeyUWUJSAGRSUPNEP-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.92
Rot. Bonds4

About [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid

[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid (PubChem CID 66968768) has the molecular formula C16H11F3N4O3 and a molecular weight of 364.28 g/mol. Its IUPAC name is [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
PubChem CID66968768
Molecular FormulaC16H11F3N4O3
Molecular Weight364.28 g/mol
Exact Mass364.08
IUPAC Name[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H11F3N4O3/c17-16(18,19)26-13-7-5-12(6-8-13)23-9-20-14(22-23)10-1-3-11(4-2-10)21-15(24)25/h1-9,21H,(H,24,25)
InChIKeyUWUJSAGRSUPNEP-UHFFFAOYSA-N
XLogP3.92
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The IUPAC name of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid (CID 66968768) is [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The InChIKey is UWUJSAGRSUPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3/c17-16(18,19)26-13-7-5-12(6-8-13)23-9-20-14(22-23)10-1-3-11(4-2-10)21-15(24)25/h1-9,21H,(H,24,25).
What are the key properties of [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid has a molecular weight of 364.28 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid is sourced from PubChem (CID 66968768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).