[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C19H21N5OS2 — CID 18191214

IUPAC[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCn1c(-c2ccccc2)nn(CN2CCN(C(=O)c3cccs3)CC2)c1=S
InChIInChI=1S/C19H21N5OS2/c1-21-17(15-6-3-2-4-7-15)20-24(19(21)26)14-22-9-11-23(12-10-22)18(25)16-8-5-13-27-16/h2-8,13H,9-12,14H2,1H3
InChIKeyWXKMXIBBLPZUCM-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.10
Rot. Bonds4

About [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 18191214) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID18191214
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC Name[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCn1c(-c2ccccc2)nn(CN2CCN(C(=O)c3cccs3)CC2)c1=S
InChIInChI=1S/C19H21N5OS2/c1-21-17(15-6-3-2-4-7-15)20-24(19(21)26)14-22-9-11-23(12-10-22)18(25)16-8-5-13-27-16/h2-8,13H,9-12,14H2,1H3
InChIKeyWXKMXIBBLPZUCM-UHFFFAOYSA-N
XLogP3.10
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzimidazol-2-one
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(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
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1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-[(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
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[4-(3-phenoxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 78809997
1-ethyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9331419
[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 86977989
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
[4-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 47080983
[4-[(4-chloropyrazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 18191214) is [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cn1c(-c2ccccc2)nn(CN2CCN(C(=O)c3cccs3)CC2)c1=S.
What is the InChIKey of [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WXKMXIBBLPZUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-21-17(15-6-3-2-4-7-15)20-24(19(21)26)14-22-9-11-23(12-10-22)18(25)16-8-5-13-27-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 399.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 18191214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).