5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione

C22H27N9O2S2 — CID 25267879

IUPAC5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCc1cc(C)nc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H27N9O2S2/c1-16-12-17(2)25-21(24-16)35-14-20-26-29(15-28-10-8-27(3)9-11-28)22(34)30(20)23-13-18-4-6-19(7-5-18)31(32)33/h4-7,12-13H,8-11,14-15H2,1-3H3/b23-13+
InChIKeyHAUZVKJXELGZPP-YDZHTSKRSA-N
MW513.65 g/mol
LogP3.11
Rot. Bonds8

About 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione

5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 25267879) has the molecular formula C22H27N9O2S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID25267879
Molecular FormulaC22H27N9O2S2
Molecular Weight513.65 g/mol
Exact Mass513.17
IUPAC Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCc1cc(C)nc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H27N9O2S2/c1-16-12-17(2)25-21(24-16)35-14-20-26-29(15-28-10-8-27(3)9-11-28)22(34)30(20)23-13-18-4-6-19(7-5-18)31(32)33/h4-7,12-13H,8-11,14-15H2,1-3H3/b23-13+
InChIKeyHAUZVKJXELGZPP-YDZHTSKRSA-N
XLogP3.11
TPSA110.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 25267876
5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 10874569
4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 46209904
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
(Z)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 9244483
4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
(Z)-N-(2-methylbenzimidazol-1-yl)-1-(4-nitrophenyl)methanimine
CID 5414282

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione (CID 25267879) is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione is Cc1cc(C)nc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is HAUZVKJXELGZPP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H27N9O2S2/c1-16-12-17(2)25-21(24-16)35-14-20-26-29(15-28-10-8-27(3)9-11-28)22(34)30(20)23-13-18-4-6-19(7-5-18)31(32)33/h4-7,12-13H,8-11,14-15H2,1-3H3/b23-13+.
What are the key properties of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 513.65 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 25267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).