N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H21N5O3S — CID 2965873

IUPACN-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-3-13-25-19(15(2)22-20(27)17-7-5-4-6-8-17)23-24-21(25)30-14-16-9-11-18(12-10-16)26(28)29/h3-12,15H,1,13-14H2,2H3,(H,22,27)
InChIKeyYXKRIWUNVZQGAU-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.16
Rot. Bonds9

About N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2965873) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2965873
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-3-13-25-19(15(2)22-20(27)17-7-5-4-6-8-17)23-24-21(25)30-14-16-9-11-18(12-10-16)26(28)29/h3-12,15H,1,13-14H2,2H3,(H,22,27)
InChIKeyYXKRIWUNVZQGAU-UHFFFAOYSA-N
XLogP4.16
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[(5-{[(2,6-dimethylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-{5-nitro-2-methylphenyl}acetamide
CID 1144449
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
Ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159412
N-[2-(4-allyl-5-{[2-(3-nitrophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2231941
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2954595
2-fluoro-N-[1-(4-methyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2977048
2-bromo-N-(1-{4-ethyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
CID 2980023
2-[[5-(4-Benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168855

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2965873) is N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YXKRIWUNVZQGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-13-25-19(15(2)22-20(27)17-7-5-4-6-8-17)23-24-21(25)30-14-16-9-11-18(12-10-16)26(28)29/h3-12,15H,1,13-14H2,2H3,(H,22,27).
What are the key properties of N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 423.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).