4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C20H21N5S — CID 17440940

IUPAC4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCn1c(-c2cccnc2)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C20H21N5S/c1-23-19(18-8-5-11-21-14-18)22-25(20(23)26)15-24-12-9-17(10-13-24)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3
InChIKeyHCOFCNIJWSVFRX-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.76
Rot. Bonds4

About 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 17440940) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID17440940
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCn1c(-c2cccnc2)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C20H21N5S/c1-23-19(18-8-5-11-21-14-18)22-25(20(23)26)15-24-12-9-17(10-13-24)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3
InChIKeyHCOFCNIJWSVFRX-UHFFFAOYSA-N
XLogP3.76
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 17440940) is 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is Cn1c(-c2cccnc2)nn(CN2CC=C(c3ccccc3)CC2)c1=S.
What is the InChIKey of 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is HCOFCNIJWSVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-23-19(18-8-5-11-21-14-18)22-25(20(23)26)15-24-12-9-17(10-13-24)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3.
What are the key properties of 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 363.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17440940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).