4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione

C11H12N4O2S — CID 170921446

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione
SMILESCC1N=NC(=S)N1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O2S/c1-7-13-14-11(18)15(7)12-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,12H,5-6H2,1H3
InChIKeyKYHPHTBNUMGOGP-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.82
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione

4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921446) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione
PubChem CID170921446
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione
SMILESCC1N=NC(=S)N1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H12N4O2S/c1-7-13-14-11(18)15(7)12-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,12H,5-6H2,1H3
InChIKeyKYHPHTBNUMGOGP-UHFFFAOYSA-N
XLogP1.82
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.82
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

4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725841
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 8655274
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrrolidin-3-amine
CID 81300420
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione (CID 170921446) is 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione is CC1N=NC(=S)N1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione?
The InChIKey is KYHPHTBNUMGOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7-13-14-11(18)15(7)12-5-8-2-3-9-10(4-8)17-6-16-9/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione?
4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione has a molecular weight of 264.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).