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

C21H23N5O3S — CID 60559724

IUPACN-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23N5O3S/c1-21(2,3)15-7-9-16(10-8-15)25(5)19(27)14-6-11-18(17(12-14)26(28)29)30-20-23-22-13-24(20)4/h6-13H,1-5H3
InChIKeyCIANFADWKDIWDJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.45
Rot. Bonds5

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

N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 60559724) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID60559724
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23N5O3S/c1-21(2,3)15-7-9-16(10-8-15)25(5)19(27)14-6-11-18(17(12-14)26(28)29)30-20-23-22-13-24(20)4/h6-13H,1-5H3
InChIKeyCIANFADWKDIWDJ-UHFFFAOYSA-N
XLogP4.45
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
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

(4-tert-butyl-2-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 18209008
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
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38273318
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
CID 51166166
[(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-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 60559724) is N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CN(C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is CIANFADWKDIWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-21(2,3)15-7-9-16(10-8-15)25(5)19(27)14-6-11-18(17(12-14)26(28)29)30-20-23-22-13-24(20)4/h6-13H,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 425.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 60559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).