4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide

C12H14N4OS — CID 107656207

IUPAC4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1ncnn1C
InChIInChI=1S/C12H14N4OS/c1-8-3-4-9(12(13)18)5-10(8)17-6-11-14-7-15-16(11)2/h3-5,7H,6H2,1-2H3,(H2,13,18)
InChIKeyUYJWFTLOZFXFGD-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.34
Rot. Bonds4

About 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide

4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide (PubChem CID 107656207) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
PubChem CID107656207
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1ncnn1C
InChIInChI=1S/C12H14N4OS/c1-8-3-4-9(12(13)18)5-10(8)17-6-11-14-7-15-16(11)2/h3-5,7H,6H2,1-2H3,(H2,13,18)
InChIKeyUYJWFTLOZFXFGD-UHFFFAOYSA-N
XLogP1.34
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 106956246
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 65416219
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656451
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
(1S)-1-[4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 79013751
3-(2,3-dihydroxypropoxy)-4-methylbenzenecarbothioamide
CID 107656524

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide (CID 107656207) is 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCc1ncnn1C.
What is the InChIKey of 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The InChIKey is UYJWFTLOZFXFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-3-4-9(12(13)18)5-10(8)17-6-11-14-7-15-16(11)2/h3-5,7H,6H2,1-2H3,(H2,13,18).
What are the key properties of 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide has a molecular weight of 262.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 107656207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).