2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C20H22N4S — CID 18149975

IUPAC2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN(C)C(c2ccccc2)c2ccccc2)c1=S
InChIInChI=1S/C20H22N4S/c1-3-14-23-15-21-24(20(23)25)16-22(2)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,15,19H,1,14,16H2,2H3
InChIKeyXJKUUSZVPSBWCB-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.28
Rot. Bonds7

About 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 18149975) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID18149975
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN(C)C(c2ccccc2)c2ccccc2)c1=S
InChIInChI=1S/C20H22N4S/c1-3-14-23-15-21-24(20(23)25)16-22(2)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,15,19H,1,14,16H2,2H3
InChIKeyXJKUUSZVPSBWCB-UHFFFAOYSA-N
XLogP4.28
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 18149975) is 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1cnn(CN(C)C(c2ccccc2)c2ccccc2)c1=S.
What is the InChIKey of 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is XJKUUSZVPSBWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-3-14-23-15-21-24(20(23)25)16-22(2)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,15,19H,1,14,16H2,2H3.
What are the key properties of 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 350.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18149975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).