4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline

C13H10F2N4S — CID 62867498

IUPAC4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1cc(F)c(F)cc1N
InChIInChI=1S/C13H10F2N4S/c1-19-13(7-5-8(14)9(15)6-10(7)16)17-12(18-19)11-3-2-4-20-11/h2-6H,16H2,1H3
InChIKeyOIYBQULNNOYYOO-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.07
Rot. Bonds2

About 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline

4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 62867498) has the molecular formula C13H10F2N4S and a molecular weight of 292.31 g/mol. Its IUPAC name is 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID62867498
Molecular FormulaC13H10F2N4S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1cc(F)c(F)cc1N
InChIInChI=1S/C13H10F2N4S/c1-19-13(7-5-8(14)9(15)6-10(7)16)17-12(18-19)11-3-2-4-20-11/h2-6H,16H2,1H3
InChIKeyOIYBQULNNOYYOO-UHFFFAOYSA-N
XLogP3.07
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733008
4-methyl-3-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 63654749
3-methyl-4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62734324
4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733759
4-methyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thiophen-2-amine
CID 62732446
3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 65345528
3,3-dimethyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)pentan-1-amine
CID 65285410
1,3-dimethyl-5-thiophen-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 142691977
1-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)cyclopentan-1-amine
CID 62733191
3-bromo-1-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 135039838
1-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 64672891
2-(2,5-difluorophenyl)-N-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)acetamide
CID 99838357

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (CID 62867498) is 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is Cn1nc(-c2cccs2)nc1-c1cc(F)c(F)cc1N.
What is the InChIKey of 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is OIYBQULNNOYYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4S/c1-19-13(7-5-8(14)9(15)6-10(7)16)17-12(18-19)11-3-2-4-20-11/h2-6H,16H2,1H3.
What are the key properties of 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 292.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62867498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).