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

C21H21N5O3S — CID 55477847

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1ccc(C(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C21H21N5O3S/c1-13-3-5-14(6-4-13)19(15-7-8-15)23-20(27)16-9-10-18(17(11-16)26(28)29)30-21-24-22-12-25(21)2/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,23,27)
InChIKeyMTSOPHAXPIEZOB-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.06
Rot. Bonds7

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

N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55477847) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55477847
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1ccc(C(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C21H21N5O3S/c1-13-3-5-14(6-4-13)19(15-7-8-15)23-20(27)16-9-10-18(17(11-16)26(28)29)30-21-24-22-12-25(21)2/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,23,27)
InChIKeyMTSOPHAXPIEZOB-UHFFFAOYSA-N
XLogP4.06
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.06
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-[1-(4-chlorophenyl)-2-methylpropyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46513469
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-(2,2-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-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477741
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-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46531671
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 55477847) is N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is Cc1ccc(C(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is MTSOPHAXPIEZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13-3-5-14(6-4-13)19(15-7-8-15)23-20(27)16-9-10-18(17(11-16)26(28)29)30-21-24-22-12-25(21)2/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,23,27).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 423.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55477847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).