5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

C18H21N5S2 — CID 9332176

IUPAC5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H21N5S2/c24-18-19-17(16-4-2-1-3-5-16)20-23(18)14-22-9-7-21(8-10-22)12-15-6-11-25-13-15/h1-6,11,13H,7-10,12,14H2,(H,19,20,24)
InChIKeyVNIIZFOEFCVKGC-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.44
Rot. Bonds5

About 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione

5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 9332176) has the molecular formula C18H21N5S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID9332176
Molecular FormulaC18H21N5S2
Molecular Weight371.53 g/mol
Exact Mass371.12
IUPAC Name5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H21N5S2/c24-18-19-17(16-4-2-1-3-5-16)20-23(18)14-22-9-7-21(8-10-22)12-15-6-11-25-13-15/h1-6,11,13H,7-10,12,14H2,(H,19,20,24)
InChIKeyVNIIZFOEFCVKGC-UHFFFAOYSA-N
XLogP3.44
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.44
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

2-[(4-benzylpiperazin-1-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 11595742
5-[(E)-2-phenylethenyl]-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17465259
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
CID 9332253
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9332029
N-(pyridin-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53499414
N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
CID 8565034
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948877
2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663856
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
(3aS,7aR)-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9332150

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 9332176) is 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2)[nH]n1CN1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is VNIIZFOEFCVKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S2/c24-18-19-17(16-4-2-1-3-5-16)20-23(18)14-22-9-7-21(8-10-22)12-15-6-11-25-13-15/h1-6,11,13H,7-10,12,14H2,(H,19,20,24).
What are the key properties of 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione?
5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 371.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9332176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).