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

C20H21N5O4S — CID 55477741

IUPACN-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N5O4S/c1-4-29-16-8-5-14(6-9-16)13(2)22-19(26)15-7-10-18(17(11-15)25(27)28)30-20-23-21-12-24(20)3/h5-13H,4H2,1-3H3,(H,22,26)
InChIKeyFHWAATBLAQFZSM-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.76
Rot. Bonds8

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

N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55477741) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55477741
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N5O4S/c1-4-29-16-8-5-14(6-9-16)13(2)22-19(26)15-7-10-18(17(11-15)25(27)28)30-20-23-21-12-24(20)3/h5-13H,4H2,1-3H3,(H,22,26)
InChIKeyFHWAATBLAQFZSM-UHFFFAOYSA-N
XLogP3.76
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(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-(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-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
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
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 55477741) is N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CCOc1ccc(C(C)NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is FHWAATBLAQFZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-4-29-16-8-5-14(6-9-16)13(2)22-19(26)15-7-10-18(17(11-15)25(27)28)30-20-23-21-12-24(20)3/h5-13H,4H2,1-3H3,(H,22,26).
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 427.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).