3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline

C10H9F3N4 — CID 157017173

IUPAC3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2cccc(N)c2)nc1C(F)(F)F
InChIInChI=1S/C10H9F3N4/c1-17-9(10(11,12)13)15-8(16-17)6-3-2-4-7(14)5-6/h2-5H,14H2,1H3
InChIKeyAOCAOCHBVVRLPO-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.08
Rot. Bonds1

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

3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 157017173) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID157017173
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2cccc(N)c2)nc1C(F)(F)F
InChIInChI=1S/C10H9F3N4/c1-17-9(10(11,12)13)15-8(16-17)6-3-2-4-7(14)5-6/h2-5H,14H2,1H3
InChIKeyAOCAOCHBVVRLPO-UHFFFAOYSA-N
XLogP2.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline
CID 62721289
3-[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]aniline
CID 83966868
3-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
CID 63319315
3-(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)aniline
CID 82566376
3-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525333
3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline
CID 10132742
3-(9-methylpurin-2-yl)aniline
CID 157019101
3-(4,6-diethylpyrimidin-2-yl)aniline
CID 55205096
2-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117128011
3-(3-tert-butyl-1-methylpyrazol-4-yl)aniline
CID 66020404
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
3-(3-aminophenyl)aniline;sulfane
CID 175159845

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline (CID 157017173) is 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is Cn1nc(-c2cccc(N)c2)nc1C(F)(F)F.
What is the InChIKey of 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is AOCAOCHBVVRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c1-17-9(10(11,12)13)15-8(16-17)6-3-2-4-7(14)5-6/h2-5H,14H2,1H3.
What are the key properties of 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline?
3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 242.20 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 157017173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).