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

C13H12N4S — CID 62733759

IUPAC4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1ccc(N)cc1
InChIInChI=1S/C13H12N4S/c1-17-13(9-4-6-10(14)7-5-9)15-12(16-17)11-3-2-8-18-11/h2-8H,14H2,1H3
InChIKeyUGEDLKMEAMTISQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.79
Rot. Bonds2

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

4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 62733759) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID62733759
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1ccc(N)cc1
InChIInChI=1S/C13H12N4S/c1-17-13(9-4-6-10(14)7-5-9)15-12(16-17)11-3-2-8-18-11/h2-8H,14H2,1H3
InChIKeyUGEDLKMEAMTISQ-UHFFFAOYSA-N
XLogP2.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.79
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

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-methyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thiophen-2-amine
CID 62732446
3-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733008
4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62867498
3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 65345528
1,3-dimethyl-5-thiophen-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 142691977
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62721082
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
4-(4-thiophen-2-ylpyrimidin-2-yl)aniline
CID 116899039

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (CID 62733759) is 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is Cn1nc(-c2cccs2)nc1-c1ccc(N)cc1.
What is the InChIKey of 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is UGEDLKMEAMTISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-17-13(9-4-6-10(14)7-5-9)15-12(16-17)11-3-2-8-18-11/h2-8H,14H2,1H3.
What are the key properties of 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 256.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62733759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).