3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

C13H17N5S — CID 24824935

IUPAC3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1CCN1CCCC1
InChIInChI=1S/C13H17N5S/c19-13-16-15-12(11-3-5-14-6-4-11)18(13)10-9-17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19)
InChIKeyAFBQTVMVQOGWSD-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.10
Rot. Bonds4

About 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 24824935) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID24824935
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1CCN1CCCC1
InChIInChI=1S/C13H17N5S/c19-13-16-15-12(11-3-5-14-6-4-11)18(13)10-9-17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19)
InChIKeyAFBQTVMVQOGWSD-UHFFFAOYSA-N
XLogP2.10
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.10
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

3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184
4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62978869
4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 46237913
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
CID 43546210
4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 81039885
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245669
3-(2-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 5044512
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 106326127
4-[1-(2-piperidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine
CID 71364184

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (CID 24824935) is 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1CCN1CCCC1.
What is the InChIKey of 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AFBQTVMVQOGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c19-13-16-15-12(11-3-5-14-6-4-11)18(13)10-9-17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19).
What are the key properties of 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24824935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).