4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione

C12H21N3OS — CID 103557108

IUPAC4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOC1(Cc2n[nH]c(=S)n2C(C)(C)C)CCC1
InChIInChI=1S/C12H21N3OS/c1-11(2,3)15-9(13-14-10(15)17)8-12(16-4)6-5-7-12/h5-8H2,1-4H3,(H,14,17)
InChIKeySPGXXKFMZFGWIS-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.81
Rot. Bonds3

About 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103557108) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID103557108
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOC1(Cc2n[nH]c(=S)n2C(C)(C)C)CCC1
InChIInChI=1S/C12H21N3OS/c1-11(2,3)15-9(13-14-10(15)17)8-12(16-4)6-5-7-12/h5-8H2,1-4H3,(H,14,17)
InChIKeySPGXXKFMZFGWIS-UHFFFAOYSA-N
XLogP2.81
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103558705
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
8-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 103560656
4-tert-butyl-3-[(3,4-dimethylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390581
4-tert-butyl-3-[2-(furan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 113300272
4-ethyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103558706
3-[(1-methoxycyclobutyl)methyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 103560657
4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115390613
1-[5-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 103556060
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
4-tert-butyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390676

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione (CID 103557108) is 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione is COC1(Cc2n[nH]c(=S)n2C(C)(C)C)CCC1.
What is the InChIKey of 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SPGXXKFMZFGWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-11(2,3)15-9(13-14-10(15)17)8-12(16-4)6-5-7-12/h5-8H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 255.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(1-methoxycyclobutyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).