2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

C21H23N7S — CID 24663856

IUPAC2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1
InChIInChI=1S/C21H23N7S/c1-2-16-3-5-18(6-4-16)20-24-21(29)28(25-20)15-26-9-11-27(12-10-26)19-13-17(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3,(H,24,25,29)
InChIKeyRJENMEDJJUFMEB-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663856) has the molecular formula C21H23N7S and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663856
Molecular FormulaC21H23N7S
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC Name2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1
InChIInChI=1S/C21H23N7S/c1-2-16-3-5-18(6-4-16)20-24-21(29)28(25-20)15-26-9-11-27(12-10-26)19-13-17(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3,(H,24,25,29)
InChIKeyRJENMEDJJUFMEB-UHFFFAOYSA-N
XLogP3.22
TPSA76.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663866
5-(4-ethylphenyl)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 9280497
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 7479951
2-[4-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663836
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663922
2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663921
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
CID 30670704
2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663885
5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17460657
2-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663868
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663856) is 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is CCc1ccc(-c2nc(=S)n(CN3CCN(c4cc(C#N)ccn4)CC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is RJENMEDJJUFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S/c1-2-16-3-5-18(6-4-16)20-24-21(29)28(25-20)15-26-9-11-27(12-10-26)19-13-17(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3,(H,24,25,29).
What are the key properties of 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 405.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).