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

C21H25N5OS — CID 30449673

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2-c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H25N5OS/c1-24-11-13-25(14-12-24)15-20-22-23-21(28)26(20)18-7-9-19(10-8-18)27-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyBMECUTRAIIGEBM-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.26
Rot. Bonds6

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

3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 30449673) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID30449673
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCN1CCN(Cc2n[nH]c(=S)n2-c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H25N5OS/c1-24-11-13-25(14-12-24)15-20-22-23-21(28)26(20)18-7-9-19(10-8-18)27-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyBMECUTRAIIGEBM-UHFFFAOYSA-N
XLogP3.26
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735499
4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791037
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
CID 118954533
1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 30449673) is 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is CN1CCN(Cc2n[nH]c(=S)n2-c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BMECUTRAIIGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-24-11-13-25(14-12-24)15-20-22-23-21(28)26(20)18-7-9-19(10-8-18)27-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 395.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 30449673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).