4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

C14H22N4S2 — CID 82432313

IUPAC4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(CC(C)C)sc1-c1n[nH]c(=S)n1CC
InChIInChI=1S/C14H22N4S2/c1-5-7-10-12(20-11(15-10)8-9(3)4)13-16-17-14(19)18(13)6-2/h9H,5-8H2,1-4H3,(H,17,19)
InChIKeyIPPLTVYEEKRINM-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.24
Rot. Bonds6

About 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 82432313) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
PubChem CID82432313
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
SMILESCCCc1nc(CC(C)C)sc1-c1n[nH]c(=S)n1CC
InChIInChI=1S/C14H22N4S2/c1-5-7-10-12(20-11(15-10)8-9(3)4)13-16-17-14(19)18(13)6-2/h9H,5-8H2,1-4H3,(H,17,19)
InChIKeyIPPLTVYEEKRINM-UHFFFAOYSA-N
XLogP4.24
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.24
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

4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
3-(4-methyl-2-propyl-1,3-thiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 82425765
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368
3-(2-tert-butyl-4-propan-2-yl-1,3-thiazol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82434645
4-ethyl-3-(4-ethyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82428073
4-ethyl-3-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424953
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
4-ethyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1478768
4-ethyl-3-[4-ethyl-2-(furan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82430321
4-(2-methoxyethyl)-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82423562
3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 136935142

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione (CID 82432313) is 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is CCCc1nc(CC(C)C)sc1-c1n[nH]c(=S)n1CC.
What is the InChIKey of 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IPPLTVYEEKRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-5-7-10-12(20-11(15-10)8-9(3)4)13-16-17-14(19)18(13)6-2/h9H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 310.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).