4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C18H22N6S — CID 78849024

IUPAC4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2nc(-c3cccnc3)n(CC=C)c2=S)CC1
InChIInChI=1S/C18H22N6S/c1-3-8-21-10-12-22(13-11-21)15-24-18(25)23(9-4-2)17(20-24)16-6-5-7-19-14-16/h1,4-7,14H,2,8-13,15H2
InChIKeyPDTNEZNEAXWVNF-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.87
Rot. Bonds6

About 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 78849024) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID78849024
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2nc(-c3cccnc3)n(CC=C)c2=S)CC1
InChIInChI=1S/C18H22N6S/c1-3-8-21-10-12-22(13-11-21)15-24-18(25)23(9-4-2)17(20-24)16-6-5-7-19-14-16/h1,4-7,14H,2,8-13,15H2
InChIKeyPDTNEZNEAXWVNF-UHFFFAOYSA-N
XLogP1.87
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 78849024) is 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is C#CCN1CCN(Cn2nc(-c3cccnc3)n(CC=C)c2=S)CC1.
What is the InChIKey of 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is PDTNEZNEAXWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-3-8-21-10-12-22(13-11-21)15-24-18(25)23(9-4-2)17(20-24)16-6-5-7-19-14-16/h1,4-7,14H,2,8-13,15H2.
What are the key properties of 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 354.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78849024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).