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

C18H23N5O3S — CID 46531671

IUPACN-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC1CCCC(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1C
InChIInChI=1S/C18H23N5O3S/c1-11-5-4-6-14(12(11)2)20-17(24)13-7-8-16(15(9-13)23(25)26)27-18-21-19-10-22(18)3/h7-12,14H,4-6H2,1-3H3,(H,20,24)
InChIKeyPGBUYTTWNTYAOM-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.43
Rot. Bonds5

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

N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 46531671) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID46531671
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC NameN-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC1CCCC(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1C
InChIInChI=1S/C18H23N5O3S/c1-11-5-4-6-14(12(11)2)20-17(24)13-7-8-16(15(9-13)23(25)26)27-18-21-19-10-22(18)3/h7-12,14H,4-6H2,1-3H3,(H,20,24)
InChIKeyPGBUYTTWNTYAOM-UHFFFAOYSA-N
XLogP3.43
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.43
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

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 98449010
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
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
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 46531671) is N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CC1CCCC(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is PGBUYTTWNTYAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-11-5-4-6-14(12(11)2)20-17(24)13-7-8-16(15(9-13)23(25)26)27-18-21-19-10-22(18)3/h7-12,14H,4-6H2,1-3H3,(H,20,24).
What are the key properties of N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 389.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 46531671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).