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

C11H10N6S — CID 113384290

IUPAC4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
SMILESCc1nnc(-n2cnc(-c3ccc(N)cc3)n2)s1
InChIInChI=1S/C11H10N6S/c1-7-14-15-11(18-7)17-6-13-10(16-17)8-2-4-9(12)5-3-8/h2-6H,12H2,1H3
InChIKeyVYBLNBVIUIKODM-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds2

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

4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline (PubChem CID 113384290) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
PubChem CID113384290
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
SMILESCc1nnc(-n2cnc(-c3ccc(N)cc3)n2)s1
InChIInChI=1S/C11H10N6S/c1-7-14-15-11(18-7)17-6-13-10(16-17)8-2-4-9(12)5-3-8/h2-6H,12H2,1H3
InChIKeyVYBLNBVIUIKODM-UHFFFAOYSA-N
XLogP1.68
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295
4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384289
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
CID 68773100
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
2-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazol-3-amine
CID 66490603
4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
CID 114014065
2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
CID 178019277
4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
CID 82472446
2-(4-bromopyrazol-1-yl)-5-methyl-1,3,4-thiadiazole
CID 65208447
4-[1-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]aniline
CID 113384251
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)aniline
CID 82566323

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline (CID 113384290) is 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline is Cc1nnc(-n2cnc(-c3ccc(N)cc3)n2)s1.
What is the InChIKey of 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is VYBLNBVIUIKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c1-7-14-15-11(18-7)17-6-13-10(16-17)8-2-4-9(12)5-3-8/h2-6H,12H2,1H3.
What are the key properties of 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline?
4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 258.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 113384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).