4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione

C14H20N6S — CID 98127547

IUPAC4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione
SMILESCN(C)n1c(-c2cc(N3CCCC3)ccn2)nn(C)c1=S
InChIInChI=1S/C14H20N6S/c1-17(2)20-13(16-18(3)14(20)21)12-10-11(6-7-15-12)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyZTMQAEZOTXAFIF-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.81
Rot. Bonds3

About 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione

4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione (PubChem CID 98127547) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione
PubChem CID98127547
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione
SMILESCN(C)n1c(-c2cc(N3CCCC3)ccn2)nn(C)c1=S
InChIInChI=1S/C14H20N6S/c1-17(2)20-13(16-18(3)14(20)21)12-10-11(6-7-15-12)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyZTMQAEZOTXAFIF-UHFFFAOYSA-N
XLogP1.81
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione (CID 98127547) is 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione is CN(C)n1c(-c2cc(N3CCCC3)ccn2)nn(C)c1=S.
What is the InChIKey of 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione?
The InChIKey is ZTMQAEZOTXAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-17(2)20-13(16-18(3)14(20)21)12-10-11(6-7-15-12)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione?
4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione has a molecular weight of 304.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methyl-5-(4-pyrrolidin-1-yl-2-pyridinyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 98127547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).