[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

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Related Compounds

[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methanamine
CID 129139605
ethane;1-methyl-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 162440075
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166362
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166266
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
1-[(4-methylphenyl)methyl]-3-[2-(2-phenylbenzimidazol-1-yl)ethyl]urea
CID 46287171
2,2-difluoro-2-(2-methylpyrazol-3-yl)-N-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 166300131
N-[(4-methylphenyl)methyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 3715694
N-benzyl-6-[5-bromo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-carboxamide
CID 177237406
2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
CID 95851402
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62721082

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).