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

C10H12N4OS — CID 104602844

IUPAC3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCOc1cc(N)cc(Sc2ncnn2C)c1
InChIInChI=1S/C10H12N4OS/c1-14-10(12-6-13-14)16-9-4-7(11)3-8(5-9)15-2/h3-6H,11H2,1-2H3
InChIKeyGVULGUHZEUEPOV-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.56
Rot. Bonds3

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

3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 104602844) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID104602844
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCOc1cc(N)cc(Sc2ncnn2C)c1
InChIInChI=1S/C10H12N4OS/c1-14-10(12-6-13-14)16-9-4-7(11)3-8(5-9)15-2/h3-6H,11H2,1-2H3
InChIKeyGVULGUHZEUEPOV-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 104602844) is 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is COc1cc(N)cc(Sc2ncnn2C)c1.
What is the InChIKey of 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is GVULGUHZEUEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-14-10(12-6-13-14)16-9-4-7(11)3-8(5-9)15-2/h3-6H,11H2,1-2H3.
What are the key properties of 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 236.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 104602844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).