3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C12H18N4S2 — CID 82425765

IUPAC3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(C)c(-c2n[nH]c(=S)n2CCC)s1
InChIInChI=1S/C12H18N4S2/c1-4-6-9-13-8(3)10(18-9)11-14-15-12(17)16(11)7-5-2/h4-7H2,1-3H3,(H,15,17)
InChIKeyAYBVAKADESKTQN-UHFFFAOYSA-N
MW282.44 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 82425765) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID82425765
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(C)c(-c2n[nH]c(=S)n2CCC)s1
InChIInChI=1S/C12H18N4S2/c1-4-6-9-13-8(3)10(18-9)11-14-15-12(17)16(11)7-5-2/h4-7H2,1-3H3,(H,15,17)
InChIKeyAYBVAKADESKTQN-UHFFFAOYSA-N
XLogP3.74
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136967229
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
3-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436172
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82432313
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
4-butan-2-yl-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82425550
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424692
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1478768

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 82425765) is 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCc1nc(C)c(-c2n[nH]c(=S)n2CCC)s1.
What is the InChIKey of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AYBVAKADESKTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-4-6-9-13-8(3)10(18-9)11-14-15-12(17)16(11)7-5-2/h4-7H2,1-3H3,(H,15,17).
What are the key properties of 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82425765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).