4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione

C13H15ClN4S2 — CID 18717212

IUPAC4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione
SMILESC=CCn1c(=S)n(-c2nc(C)c(Cl)cc2C)c(=S)n1C
InChIInChI=1S/C13H15ClN4S2/c1-5-6-17-13(20)18(12(19)16(17)4)11-8(2)7-10(14)9(3)15-11/h5,7H,1,6H2,2-4H3
InChIKeyVFNRKAVVRPOLOA-UHFFFAOYSA-N
MW326.88 g/mol
LogP3.93
Rot. Bonds3

About 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione

4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione (PubChem CID 18717212) has the molecular formula C13H15ClN4S2 and a molecular weight of 326.88 g/mol. Its IUPAC name is 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione
PubChem CID18717212
Molecular FormulaC13H15ClN4S2
Molecular Weight326.88 g/mol
Exact Mass326.04
IUPAC Name4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione
SMILESC=CCn1c(=S)n(-c2nc(C)c(Cl)cc2C)c(=S)n1C
InChIInChI=1S/C13H15ClN4S2/c1-5-6-17-13(20)18(12(19)16(17)4)11-8(2)7-10(14)9(3)15-11/h5,7H,1,6H2,2-4H3
InChIKeyVFNRKAVVRPOLOA-UHFFFAOYSA-N
XLogP3.93
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione (CID 18717212) is 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione is C=CCn1c(=S)n(-c2nc(C)c(Cl)cc2C)c(=S)n1C.
What is the InChIKey of 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione?
The InChIKey is VFNRKAVVRPOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S2/c1-5-6-17-13(20)18(12(19)16(17)4)11-8(2)7-10(14)9(3)15-11/h5,7H,1,6H2,2-4H3.
What are the key properties of 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione?
4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione has a molecular weight of 326.88 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-2-prop-2-enyl-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 18717212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).