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

C13H12N4S — CID 82568457

IUPAC3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3cccs3)n2)c1
InChIInChI=1S/C13H12N4S/c14-10-4-1-3-9(7-10)13-15-12(16-17-13)8-11-5-2-6-18-11/h1-7H,8,14H2,(H,15,16,17)
InChIKeyJQHDSVDNDATYPK-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.71
Rot. Bonds3

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

3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568457) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568457
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3cccs3)n2)c1
InChIInChI=1S/C13H12N4S/c14-10-4-1-3-9(7-10)13-15-12(16-17-13)8-11-5-2-6-18-11/h1-7H,8,14H2,(H,15,16,17)
InChIKeyJQHDSVDNDATYPK-UHFFFAOYSA-N
XLogP2.71
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568482
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 61336540
3-(2-thiophen-2-ylethyl)aniline
CID 170738786
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18278341
3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 131889257
5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 118564355
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819

Frequently Asked Questions

What is the IUPAC name of 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568457) is 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(Cc3cccs3)n2)c1.
What is the InChIKey of 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is JQHDSVDNDATYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-10-4-1-3-9(7-10)13-15-12(16-17-13)8-11-5-2-6-18-11/h1-7H,8,14H2,(H,15,16,17).
What are the key properties of 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 256.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).