3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H15N3OS — CID 115390111

IUPAC3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2COc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)10-7-17-11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,15,18)
InChIKeyKHMOJIBUOUZZCC-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.05
Rot. Bonds2

About 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390111) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390111
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2COc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)10-7-17-11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,15,18)
InChIKeyKHMOJIBUOUZZCC-UHFFFAOYSA-N
XLogP3.05
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390050
4-cyclopropyl-3-(2,3-dihydro-1-benzofuran-3-yl)-1,2,4-triazole
CID 113301117
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99123445
5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480601
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3308925
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65404677
4-methyl-3-propan-2-yl-2,4-dihydro-1,3-benzoxazine
CID 12808442
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99167409
4-(2,3-dihydro-1-benzofuran-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 83084227

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390111) is 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2COc3ccccc32)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KHMOJIBUOUZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)10-7-17-11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).