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

C12H11N5S — CID 82221182

IUPAC3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline
SMILESCc1csc(-n2nncc2-c2cccc(N)c2)n1
InChIInChI=1S/C12H11N5S/c1-8-7-18-12(15-8)17-11(6-14-16-17)9-3-2-4-10(13)5-9/h2-7H,13H2,1H3
InChIKeyMKAUFWXLSWJYQR-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.28
Rot. Bonds2

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

3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline (PubChem CID 82221182) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline
PubChem CID82221182
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline
SMILESCc1csc(-n2nncc2-c2cccc(N)c2)n1
InChIInChI=1S/C12H11N5S/c1-8-7-18-12(15-8)17-11(6-14-16-17)9-3-2-4-10(13)5-9/h2-7H,13H2,1H3
InChIKeyMKAUFWXLSWJYQR-UHFFFAOYSA-N
XLogP2.28
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline
CID 82221747
3-(4-methyl-1,3-thiazol-2-yl)aniline
CID 7148568
[5-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221151
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
CID 82222193
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62795815
1-[1-(4-methyl-1,3-thiazol-2-yl)-5-phenyltriazol-4-yl]ethanone
CID 82221169
4-(3-aminophenyl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 46398312
3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 16763184
ethane;1-methyl-5-(3-methylphenyl)triazole
CID 176560147
3-(4-methyl-1,3-thiazol-5-yl)aniline
CID 165438455

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline?
The IUPAC name of 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline (CID 82221182) is 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline.
What is the SMILES notation for 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline?
The canonical SMILES for 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline is Cc1csc(-n2nncc2-c2cccc(N)c2)n1.
What is the InChIKey of 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline?
The InChIKey is MKAUFWXLSWJYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-8-7-18-12(15-8)17-11(6-14-16-17)9-3-2-4-10(13)5-9/h2-7H,13H2,1H3.
What are the key properties of 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline?
3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline has a molecular weight of 257.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline is sourced from PubChem (CID 82221182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).