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

C21H25N9O2S2 — CID 25267876

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCc1ccnc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N9O2S2/c1-16-7-8-22-20(24-16)34-14-19-25-28(15-27-11-9-26(2)10-12-27)21(33)29(19)23-13-17-3-5-18(6-4-17)30(31)32/h3-8,13H,9-12,14-15H2,1-2H3/b23-13+
InChIKeyTYJKFOOISQJABC-YDZHTSKRSA-N
MW499.63 g/mol
LogP2.80
Rot. Bonds8

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

2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 25267876) has the molecular formula C21H25N9O2S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID25267876
Molecular FormulaC21H25N9O2S2
Molecular Weight499.63 g/mol
Exact Mass499.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESCc1ccnc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N9O2S2/c1-16-7-8-22-20(24-16)34-14-19-25-28(15-27-11-9-26(2)10-12-27)21(33)29(19)23-13-17-3-5-18(6-4-17)30(31)32/h3-8,13H,9-12,14-15H2,1-2H3/b23-13+
InChIKeyTYJKFOOISQJABC-YDZHTSKRSA-N
XLogP2.80
TPSA110.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 52.80
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

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
4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 25267530
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
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
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
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-[(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
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione is Cc1ccnc(SCc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is TYJKFOOISQJABC-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25N9O2S2/c1-16-7-8-22-20(24-16)34-14-19-25-28(15-27-11-9-26(2)10-12-27)21(33)29(19)23-13-17-3-5-18(6-4-17)30(31)32/h3-8,13H,9-12,14-15H2,1-2H3/b23-13+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 499.63 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 25267876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).