1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide

C12H12N4O2S — CID 53353124

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
SMILESCc1c(C(N)=S)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O2S/c1-7-11(12(13)19)14-15-16(7)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6H,4-5H2,1H3,(H2,13,19)
InChIKeyFPWUSCWUGOCDEE-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.98
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide (PubChem CID 53353124) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
PubChem CID53353124
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
SMILESCc1c(C(N)=S)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12N4O2S/c1-7-11(12(13)19)14-15-16(7)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6H,4-5H2,1H3,(H2,13,19)
InChIKeyFPWUSCWUGOCDEE-UHFFFAOYSA-N
XLogP0.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148720
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide (CID 53353124) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide is Cc1c(C(N)=S)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide?
The InChIKey is FPWUSCWUGOCDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7-11(12(13)19)14-15-16(7)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6H,4-5H2,1H3,(H2,13,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide has a molecular weight of 276.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide is sourced from PubChem (CID 53353124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).