4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione

C10H11N3OS2 — CID 115390371

IUPAC4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccsc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H11N3OS2/c1-14-7-4-5-16-8(7)9-11-12-10(15)13(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,12,15)
InChIKeyZSIKLFVQVGOOGM-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.01
Rot. Bonds3

About 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390371) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390371
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccsc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H11N3OS2/c1-14-7-4-5-16-8(7)9-11-12-10(15)13(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,12,15)
InChIKeyZSIKLFVQVGOOGM-UHFFFAOYSA-N
XLogP3.01
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.01
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-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390407
4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
CID 115390265
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-cyclopropyl-3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390413
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
3-methoxy-2-(3-methoxythiophen-2-yl)thiophene
CID 10609306
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
CID 136812502

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 115390371) is 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccsc1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSIKLFVQVGOOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c1-14-7-4-5-16-8(7)9-11-12-10(15)13(9)6-2-3-6/h4-6H,2-3H2,1H3,(H,12,15).
What are the key properties of 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).