[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid

C16H13F3N4O2 — CID 90417492

IUPAC[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(N2C=CN(c3ccc(C(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)11-1-5-13(6-2-11)22-9-10-23(21-22)14-7-3-12(4-8-14)20-15(24)25/h1-10,20-21H,(H,24,25)
InChIKeyQSACPIRKHLVPJB-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.01
Rot. Bonds3

About [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid

[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid (PubChem CID 90417492) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid
PubChem CID90417492
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(N2C=CN(c3ccc(C(F)(F)F)cc3)N2)cc1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)11-1-5-13(6-2-11)22-9-10-23(21-22)14-7-3-12(4-8-14)20-15(24)25/h1-10,20-21H,(H,24,25)
InChIKeyQSACPIRKHLVPJB-UHFFFAOYSA-N
XLogP4.01
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid?
The IUPAC name of [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid (CID 90417492) is [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(N2C=CN(c3ccc(C(F)(F)F)cc3)N2)cc1.
What is the InChIKey of [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid?
The InChIKey is QSACPIRKHLVPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c17-16(18,19)11-1-5-13(6-2-11)22-9-10-23(21-22)14-7-3-12(4-8-14)20-15(24)25/h1-10,20-21H,(H,24,25).
What are the key properties of [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid?
[4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid has a molecular weight of 350.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(trifluoromethyl)phenyl]-2H-triazol-1-yl]phenyl]carbamic acid is sourced from PubChem (CID 90417492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).