3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 3717628

IUPAC3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1
InChIInChI=1S/C13H17N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,18)
InChIKeySZPLBMGYMFKMIX-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3717628) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID3717628
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1
InChIInChI=1S/C13H17N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,18)
InChIKeySZPLBMGYMFKMIX-UHFFFAOYSA-N
XLogP3.27
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.27
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-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-Ethyl-5-[3-(4-methoxy-3-methyl-phenyl)-propyl]-4H-[1,2,4]triazole-3-thiol
CID 971813
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 3717628) is 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SZPLBMGYMFKMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)8-16-12(14-15-13(16)18)10-4-6-11(17-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,18).
What are the key properties of 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).