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

C11H17N5S — CID 134020106

IUPAC4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2ncn(C)c2=S)CC1
InChIInChI=1S/C11H17N5S/c1-3-4-14-5-7-15(8-6-14)10-16-11(17)13(2)9-12-16/h1,9H,4-8,10H2,2H3
InChIKeyCXFOYZGNDQRARQ-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.16
Rot. Bonds3

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

4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 134020106) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID134020106
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC#CCN1CCN(Cn2ncn(C)c2=S)CC1
InChIInChI=1S/C11H17N5S/c1-3-4-14-5-7-15(8-6-14)10-16-11(17)13(2)9-12-16/h1,9H,4-8,10H2,2H3
InChIKeyCXFOYZGNDQRARQ-UHFFFAOYSA-N
XLogP0.16
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 134020106) is 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is C#CCN1CCN(Cn2ncn(C)c2=S)CC1.
What is the InChIKey of 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is CXFOYZGNDQRARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-3-4-14-5-7-15(8-6-14)10-16-11(17)13(2)9-12-16/h1,9H,4-8,10H2,2H3.
What are the key properties of 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 251.36 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 134020106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).