5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C18H23N5OS — CID 36622481

IUPAC5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)CC1
InChIInChI=1S/C18H23N5OS/c1-4-9-21-10-12-22(13-11-21)14-23-18(25)20(2)17(19-23)15-5-7-16(24-3)8-6-15/h1,5-8H,9-14H2,2-3H3
InChIKeyIREANAFVRDFXAT-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.83
Rot. Bonds5

About 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 36622481) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID36622481
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)CC1
InChIInChI=1S/C18H23N5OS/c1-4-9-21-10-12-22(13-11-21)14-23-18(25)20(2)17(19-23)15-5-7-16(24-3)8-6-15/h1,5-8H,9-14H2,2-3H3
InChIKeyIREANAFVRDFXAT-UHFFFAOYSA-N
XLogP1.83
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 36622481) is 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is C#CCN1CCN(Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)CC1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is IREANAFVRDFXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-4-9-21-10-12-22(13-11-21)14-23-18(25)20(2)17(19-23)15-5-7-16(24-3)8-6-15/h1,5-8H,9-14H2,2-3H3.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 357.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 36622481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).