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

C11H14N4OS — CID 81150503

IUPAC3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCOc1cc(N)cc(CSc2n[nH]c(C)n2)c1
InChIInChI=1S/C11H14N4OS/c1-7-13-11(15-14-7)17-6-8-3-9(12)5-10(4-8)16-2/h3-5H,6,12H2,1-2H3,(H,13,14,15)
InChIKeyJVACLRQONORXQY-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.00
Rot. Bonds4

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

3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (PubChem CID 81150503) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
PubChem CID81150503
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCOc1cc(N)cc(CSc2n[nH]c(C)n2)c1
InChIInChI=1S/C11H14N4OS/c1-7-13-11(15-14-7)17-6-8-3-9(12)5-10(4-8)16-2/h3-5H,6,12H2,1-2H3,(H,13,14,15)
InChIKeyJVACLRQONORXQY-UHFFFAOYSA-N
XLogP2.00
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (CID 81150503) is 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is COc1cc(N)cc(CSc2n[nH]c(C)n2)c1.
What is the InChIKey of 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is JVACLRQONORXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-13-11(15-14-7)17-6-8-3-9(12)5-10(4-8)16-2/h3-5H,6,12H2,1-2H3,(H,13,14,15).
What are the key properties of 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 250.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 81150503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).