4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

C11H15N3OS — CID 115390517

IUPAC4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C11H15N3OS/c1-7-8(5-6-15-7)9-12-13-10(16)14(9)11(2,3)4/h5-6H,1-4H3,(H,13,16)
InChIKeyYTOIJFXPUKIBDN-UHFFFAOYSA-N
MW237.33 g/mol
LogP3.26
Rot. Bonds1

About 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390517) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390517
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C11H15N3OS/c1-7-8(5-6-15-7)9-12-13-10(16)14(9)11(2,3)4/h5-6H,1-4H3,(H,13,16)
InChIKeyYTOIJFXPUKIBDN-UHFFFAOYSA-N
XLogP3.26
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.26
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

4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 113300272
3-(5-bromo-2-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 113300304
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586
5-chloro-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole
CID 104791073
4-tert-butyl-3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole-5-thione
CID 113300306

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 115390517) is 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YTOIJFXPUKIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-7-8(5-6-15-7)9-12-13-10(16)14(9)11(2,3)4/h5-6H,1-4H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).