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

C14H14N4S — CID 65345528

IUPAC3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1nc(-c2cccs2)nc1Cc1cccc(N)c1
InChIInChI=1S/C14H14N4S/c1-18-13(9-10-4-2-5-11(15)8-10)16-14(17-18)12-6-3-7-19-12/h2-8H,9,15H2,1H3
InChIKeyHGGSNSCMUJPODG-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.72
Rot. Bonds3

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

3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 65345528) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID65345528
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1nc(-c2cccs2)nc1Cc1cccc(N)c1
InChIInChI=1S/C14H14N4S/c1-18-13(9-10-4-2-5-11(15)8-10)16-14(17-18)12-6-3-7-19-12/h2-8H,9,15H2,1H3
InChIKeyHGGSNSCMUJPODG-UHFFFAOYSA-N
XLogP2.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.72
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-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733759
1-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 64672891
3,3-dimethyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)pentan-1-amine
CID 65285410
[1-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexyl]methanamine
CID 62734137
3-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62733008
4-methyl-5-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thiophen-2-amine
CID 62732446
5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine
CID 84671647
4,5-difluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 62867498
N-methyl-1-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)propan-1-amine
CID 62733947
3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 65345660

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline (CID 65345528) is 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline is Cn1nc(-c2cccs2)nc1Cc1cccc(N)c1.
What is the InChIKey of 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is HGGSNSCMUJPODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-18-13(9-10-4-2-5-11(15)8-10)16-14(17-18)12-6-3-7-19-12/h2-8H,9,15H2,1H3.
What are the key properties of 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 270.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 65345528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).