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

C13H16ClN3OS — CID 115390574

IUPAC4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(15-16-12(17)19)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyRNVGLULHQULVRO-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.93
Rot. Bonds3

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

4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115390574) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID115390574
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(15-16-12(17)19)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyRNVGLULHQULVRO-UHFFFAOYSA-N
XLogP3.93
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.93
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-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
3-[(4-chlorophenoxy)methyl]-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350340
3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 19619420
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340
4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465567
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465564
4-tert-butyl-3-hexyl-1H-1,2,4-triazole-5-thione
CID 114753130
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 115390574) is 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RNVGLULHQULVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(15-16-12(17)19)8-18-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of 4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 297.81 g/mol, XLogP of 3.93, 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-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).