2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline

C12H9ClN4S — CID 82369915

IUPAC2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline
SMILESNc1cc(-n2cc(-c3cccs3)nn2)ccc1Cl
InChIInChI=1S/C12H9ClN4S/c13-9-4-3-8(6-10(9)14)17-7-11(15-16-17)12-2-1-5-18-12/h1-7H,14H2
InChIKeyPQWOTKVUHLJCDY-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.23
Rot. Bonds2

About 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline

2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline (PubChem CID 82369915) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline
PubChem CID82369915
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline
SMILESNc1cc(-n2cc(-c3cccs3)nn2)ccc1Cl
InChIInChI=1S/C12H9ClN4S/c13-9-4-3-8(6-10(9)14)17-7-11(15-16-17)12-2-1-5-18-12/h1-7H,14H2
InChIKeyPQWOTKVUHLJCDY-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.23
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-(4-chlorophenyl)-2-(4-thiophen-2-yltriazol-1-yl)-1,3-thiazole
CID 52912871
7-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-6-amine
CID 84756323
1-benzyl-4-thiophen-2-yltriazole
CID 11715687
N-methyl-4-[4-(4-thiophen-2-yltriazol-1-yl)phenoxy]pyridine-2-carboxamide
CID 155515784
4-chloro-6-thiophen-2-ylpyridin-2-amine
CID 96614063
2-[1-(3,4-dichlorophenyl)triazol-4-yl]propan-2-amine
CID 63998520
1-(2,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-4-amine
CID 83216351
4-chloro-3-thiophen-2-ylaniline
CID 61317798
5-[1-(3-chloro-4-methoxyphenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71771031
3-chloro-6-thiophen-2-ylpyridazine
CID 6404701
2-[[2-chloro-5-(tetrazol-1-yl)anilino]methyl]thiophen-3-amine
CID 66386543
1-[(4-tert-butylphenyl)methyl]-4-thiophen-2-yltriazole
CID 162664075

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline?
The IUPAC name of 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline (CID 82369915) is 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline.
What is the SMILES notation for 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline?
The canonical SMILES for 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline is Nc1cc(-n2cc(-c3cccs3)nn2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline?
The InChIKey is PQWOTKVUHLJCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c13-9-4-3-8(6-10(9)14)17-7-11(15-16-17)12-2-1-5-18-12/h1-7H,14H2.
What are the key properties of 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline?
2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline has a molecular weight of 276.75 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-thiophen-2-yltriazol-1-yl)aniline is sourced from PubChem (CID 82369915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).