5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C22H29N7S — CID 17471027

IUPAC5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCN(c3cnccn3)CC2)c1=S
InChIInChI=1S/C22H29N7S/c1-22(2,3)18-7-5-17(6-8-18)20-25-29(21(30)26(20)4)16-27-11-13-28(14-12-27)19-15-23-9-10-24-19/h5-10,15H,11-14,16H2,1-4H3
InChIKeySNSJIVAYZGNKRU-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.49
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 17471027) has the molecular formula C22H29N7S and a molecular weight of 423.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID17471027
Molecular FormulaC22H29N7S
Molecular Weight423.59 g/mol
Exact Mass423.22
IUPAC Name5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCN(c3cnccn3)CC2)c1=S
InChIInChI=1S/C22H29N7S/c1-22(2,3)18-7-5-17(6-8-18)20-25-29(21(30)26(20)4)16-27-11-13-28(14-12-27)19-15-23-9-10-24-19/h5-10,15H,11-14,16H2,1-4H3
InChIKeySNSJIVAYZGNKRU-UHFFFAOYSA-N
XLogP3.49
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 17471027) is 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCN(c3cnccn3)CC2)c1=S.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is SNSJIVAYZGNKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7S/c1-22(2,3)18-7-5-17(6-8-18)20-25-29(21(30)26(20)4)16-27-11-13-28(14-12-27)19-15-23-9-10-24-19/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 423.59 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-methyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17471027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).