4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C10H10N4S — CID 4962549

IUPAC4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C10H10N4S/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7/h3-6,8H,1-2H2,(H,13,15)
InChIKeyXDRDJURZUPOSBP-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.34
Rot. Bonds2

About 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4962549) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4962549
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C10H10N4S/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7/h3-6,8H,1-2H2,(H,13,15)
InChIKeyXDRDJURZUPOSBP-UHFFFAOYSA-N
XLogP2.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.34
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-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64743677
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4962549) is 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XDRDJURZUPOSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7/h3-6,8H,1-2H2,(H,13,15).
What are the key properties of 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 218.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4962549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).