4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C14H18ClN5S — CID 2837586

IUPAC4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN5S/c1-18-6-8-19(9-7-18)10-13-16-17-14(21)20(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,21)
InChIKeyXSMKEPLORIUXEQ-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.33
Rot. Bonds3

About 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2837586) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2837586
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN5S/c1-18-6-8-19(9-7-18)10-13-16-17-14(21)20(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,21)
InChIKeyXSMKEPLORIUXEQ-UHFFFAOYSA-N
XLogP2.33
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 2837586) is 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione is CN1CCN(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XSMKEPLORIUXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-18-6-8-19(9-7-18)10-13-16-17-14(21)20(13)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,17,21).
What are the key properties of 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 323.85 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).