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

C12H16N4OS2 — CID 82435855

IUPAC3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2sc(C)nc2C2CC2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS2/c1-7-13-9(8-3-4-8)10(19-7)11-14-15-12(18)16(11)5-6-17-2/h8H,3-6H2,1-2H3,(H,15,18)
InChIKeyNNXHNSBOGXYVIL-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.90
Rot. Bonds5

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

3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 82435855) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID82435855
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2sc(C)nc2C2CC2)n[nH]c1=S
InChIInChI=1S/C12H16N4OS2/c1-7-13-9(8-3-4-8)10(19-7)11-14-15-12(18)16(11)5-6-17-2/h8H,3-6H2,1-2H3,(H,15,18)
InChIKeyNNXHNSBOGXYVIL-UHFFFAOYSA-N
XLogP2.90
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 82435855) is 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2sc(C)nc2C2CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NNXHNSBOGXYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-7-13-9(8-3-4-8)10(19-7)11-14-15-12(18)16(11)5-6-17-2/h8H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 296.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82435855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).