N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C18H17N5O3S — CID 2531923

IUPACN-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-3-12-4-7-14(8-5-12)20-17(24)13-6-9-16(15(10-13)23(25)26)27-18-21-19-11-22(18)2/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeySIDJIRWDZPIUEI-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.69
Rot. Bonds6

About N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 2531923) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID2531923
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O3S/c1-3-12-4-7-14(8-5-12)20-17(24)13-6-9-16(15(10-13)23(25)26)27-18-21-19-11-22(18)2/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeySIDJIRWDZPIUEI-UHFFFAOYSA-N
XLogP3.69
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 35341807
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 86806986
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 2531923) is N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CCc1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is SIDJIRWDZPIUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-3-12-4-7-14(8-5-12)20-17(24)13-6-9-16(15(10-13)23(25)26)27-18-21-19-11-22(18)2/h4-11H,3H2,1-2H3,(H,20,24).
What are the key properties of N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 383.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 2531923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).