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

C21H23N5O3S — CID 24684025

IUPACN-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-14(2)11-17(15-7-5-4-6-8-15)23-20(27)16-9-10-19(18(12-16)26(28)29)30-21-24-22-13-25(21)3/h4-10,12-14,17H,11H2,1-3H3,(H,23,27)
InChIKeyFCGWKHTZCQXAOL-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.39
Rot. Bonds8

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

N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 24684025) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID24684025
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(C)CC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-14(2)11-17(15-7-5-4-6-8-15)23-20(27)16-9-10-19(18(12-16)26(28)29)30-21-24-22-13-25(21)3/h4-10,12-14,17H,11H2,1-3H3,(H,23,27)
InChIKeyFCGWKHTZCQXAOL-UHFFFAOYSA-N
XLogP4.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.39
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-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
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-[1-(4-chlorophenyl)-2-methylpropyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46513469
N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477741
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55383580
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 24684025) is N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CC(C)CC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is FCGWKHTZCQXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14(2)11-17(15-7-5-4-6-8-15)23-20(27)16-9-10-19(18(12-16)26(28)29)30-21-24-22-13-25(21)3/h4-10,12-14,17H,11H2,1-3H3,(H,23,27).
What are the key properties of N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 425.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 24684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).