2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione

C24H29N5S — CID 30743062

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(C2CC2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S
InChIInChI=1S/C24H29N5S/c1-26-23(21-12-13-21)25-29(24(26)30)18-27-14-16-28(17-15-27)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22H,12-18H2,1H3
InChIKeyNWHBCQCFERJPPU-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.19
Rot. Bonds6

About 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione

2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione (PubChem CID 30743062) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
PubChem CID30743062
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(C2CC2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S
InChIInChI=1S/C24H29N5S/c1-26-23(21-12-13-21)25-29(24(26)30)18-27-14-16-28(17-15-27)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22H,12-18H2,1H3
InChIKeyNWHBCQCFERJPPU-UHFFFAOYSA-N
XLogP4.19
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.19
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 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione (CID 30743062) is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione is Cn1c(C2CC2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is NWHBCQCFERJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S/c1-26-23(21-12-13-21)25-29(24(26)30)18-27-14-16-28(17-15-27)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22H,12-18H2,1H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione?
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 419.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30743062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).