4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

C18H23N7O4S — CID 56543879

IUPAC4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCCn1c(CNC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C18H23N7O4S/c1-3-24-16(20-21-18(24)30)11-19-17(27)13-4-5-14(15(10-13)25(28)29)23-8-6-22(7-9-23)12(2)26/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,27)(H,21,30)
InChIKeyFURLVRGBZHLJMV-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.47
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 56543879) has the molecular formula C18H23N7O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID56543879
Molecular FormulaC18H23N7O4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCCn1c(CNC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C18H23N7O4S/c1-3-24-16(20-21-18(24)30)11-19-17(27)13-4-5-14(15(10-13)25(28)29)23-8-6-22(7-9-23)12(2)26/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,27)(H,21,30)
InChIKeyFURLVRGBZHLJMV-UHFFFAOYSA-N
XLogP1.47
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

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4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (CID 56543879) is 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is CCn1c(CNC(=O)c2ccc(N3CCN(C(C)=O)CC3)c([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is FURLVRGBZHLJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S/c1-3-24-16(20-21-18(24)30)11-19-17(27)13-4-5-14(15(10-13)25(28)29)23-8-6-22(7-9-23)12(2)26/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,27)(H,21,30).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 433.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 56543879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).