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

C25H23N5O3S — CID 55588139

IUPACN-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-17(23(18-9-5-3-6-10-18)19-11-7-4-8-12-19)27-24(31)20-13-14-22(21(15-20)30(32)33)34-25-28-26-16-29(25)2/h3-17,23H,1-2H3,(H,27,31)
InChIKeyNMTTZOOPXGUNSN-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.82
Rot. Bonds8

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

N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55588139) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55588139
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-17(23(18-9-5-3-6-10-18)19-11-7-4-8-12-19)27-24(31)20-13-14-22(21(15-20)30(32)33)34-25-28-26-16-29(25)2/h3-17,23H,1-2H3,(H,27,31)
InChIKeyNMTTZOOPXGUNSN-UHFFFAOYSA-N
XLogP4.82
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.82
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-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46513469
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477741
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-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576

Frequently Asked Questions

What is the IUPAC name of N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 55588139) is N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is NMTTZOOPXGUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17(23(18-9-5-3-6-10-18)19-11-7-4-8-12-19)27-24(31)20-13-14-22(21(15-20)30(32)33)34-25-28-26-16-29(25)2/h3-17,23H,1-2H3,(H,27,31).
What are the key properties of N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 473.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55588139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).