2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C14H19N5OS — CID 2402482

IUPAC2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCN(c3ccccc3O)CC2)c1=S
InChIInChI=1S/C14H19N5OS/c1-16-10-15-19(14(16)21)11-17-6-8-18(9-7-17)12-4-2-3-5-13(12)20/h2-5,10,20H,6-9,11H2,1H3
InChIKeyMIYDCBZVSDDIKF-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.44
Rot. Bonds3

About 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 2402482) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID2402482
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1cnn(CN2CCN(c3ccccc3O)CC2)c1=S
InChIInChI=1S/C14H19N5OS/c1-16-10-15-19(14(16)21)11-17-6-8-18(9-7-17)12-4-2-3-5-13(12)20/h2-5,10,20H,6-9,11H2,1H3
InChIKeyMIYDCBZVSDDIKF-UHFFFAOYSA-N
XLogP1.44
TPSA49.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 2402482) is 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1cnn(CN2CCN(c3ccccc3O)CC2)c1=S.
What is the InChIKey of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is MIYDCBZVSDDIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-16-10-15-19(14(16)21)11-17-6-8-18(9-7-17)12-4-2-3-5-13(12)20/h2-5,10,20H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 305.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2402482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).