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

C23H27N5S — CID 17468666

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
SMILESS=c1n(C2CC2)cnn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H27N5S/c29-23-27(21-11-12-21)17-24-28(23)18-25-13-15-26(16-14-25)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,21-22H,11-16,18H2
InChIKeySXGPNNJXKBXJLJ-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.11
Rot. Bonds6

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

2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione (PubChem CID 17468666) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
PubChem CID17468666
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
SMILESS=c1n(C2CC2)cnn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H27N5S/c29-23-27(21-11-12-21)17-24-28(23)18-25-13-15-26(16-14-25)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,21-22H,11-16,18H2
InChIKeySXGPNNJXKBXJLJ-UHFFFAOYSA-N
XLogP4.11
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.11
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]-4-cyclopropyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione (CID 17468666) is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione is S=c1n(C2CC2)cnn1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
The InChIKey is SXGPNNJXKBXJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c29-23-27(21-11-12-21)17-24-28(23)18-25-13-15-26(16-14-25)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17,21-22H,11-16,18H2.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
2-[(4-benzhydrylpiperazin-1-yl)methyl]-4-cyclopropyl-1,2,4-triazole-3-thione has a molecular weight of 405.57 g/mol, XLogP of 4.11, 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]-4-cyclopropyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17468666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).