[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid

C12H11F3N4O2 — CID 129139581

IUPAC[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
SMILESCn1nc(C(F)(F)F)nc1-c1ccc(CNC(=O)O)cc1
InChIInChI=1S/C12H11F3N4O2/c1-19-9(17-10(18-19)12(13,14)15)8-4-2-7(3-5-8)6-16-11(20)21/h2-5,16H,6H2,1H3,(H,20,21)
InChIKeyYHRNLTDLDZCRFY-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.27
Rot. Bonds3

About [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid

[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid (PubChem CID 129139581) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
PubChem CID129139581
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
SMILESCn1nc(C(F)(F)F)nc1-c1ccc(CNC(=O)O)cc1
InChIInChI=1S/C12H11F3N4O2/c1-19-9(17-10(18-19)12(13,14)15)8-4-2-7(3-5-8)6-16-11(20)21/h2-5,16H,6H2,1H3,(H,20,21)
InChIKeyYHRNLTDLDZCRFY-UHFFFAOYSA-N
XLogP2.27
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid (CID 129139581) is [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid is Cn1nc(C(F)(F)F)nc1-c1ccc(CNC(=O)O)cc1.
What is the InChIKey of [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid?
The InChIKey is YHRNLTDLDZCRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-19-9(17-10(18-19)12(13,14)15)8-4-2-7(3-5-8)6-16-11(20)21/h2-5,16H,6H2,1H3,(H,20,21).
What are the key properties of [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid?
[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid has a molecular weight of 300.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 129139581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).