4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide

C16H21N7O3S — CID 119445361

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)NCCN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N7O3S/c1-21-11-19-20-16(21)27-14-3-2-12(10-13(14)23(25)26)15(24)18-6-9-22-7-4-17-5-8-22/h2-3,10-11,17H,4-9H2,1H3,(H,18,24)
InChIKeyGZEGVQIBRGGJKN-UHFFFAOYSA-N
MW391.46 g/mol
LogP0.51
Rot. Bonds7

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide (PubChem CID 119445361) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
PubChem CID119445361
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
SMILESCn1cnnc1Sc1ccc(C(=O)NCCN2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N7O3S/c1-21-11-19-20-16(21)27-14-3-2-12(10-13(14)23(25)26)15(24)18-6-9-22-7-4-17-5-8-22/h2-3,10-11,17H,4-9H2,1H3,(H,18,24)
InChIKeyGZEGVQIBRGGJKN-UHFFFAOYSA-N
XLogP0.51
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 55614103
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55697860
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide (CID 119445361) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide is Cn1cnnc1Sc1ccc(C(=O)NCCN2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide?
The InChIKey is GZEGVQIBRGGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-21-11-19-20-16(21)27-14-3-2-12(10-13(14)23(25)26)15(24)18-6-9-22-7-4-17-5-8-22/h2-3,10-11,17H,4-9H2,1H3,(H,18,24).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide has a molecular weight of 391.46 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 119445361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).