ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H17N5O5S — CID 2159412

IUPACethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C15H17N5O5S/c1-3-25-13(21)9-26-15-18-17-12(19(15)2)8-16-14(22)10-4-6-11(7-5-10)20(23)24/h4-7H,3,8-9H2,1-2H3,(H,16,22)
InChIKeyQNLFLWMHQJMFSI-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.31
Rot. Bonds8

About ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159412) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159412
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Nameethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C15H17N5O5S/c1-3-25-13(21)9-26-15-18-17-12(19(15)2)8-16-14(22)10-4-6-11(7-5-10)20(23)24/h4-7H,3,8-9H2,1-2H3,(H,16,22)
InChIKeyQNLFLWMHQJMFSI-UHFFFAOYSA-N
XLogP1.31
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-bromo-N-(1-{4-ethyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
CID 2980023
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-propanoylphenyl)acetamide
CID 62705159
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propanoylphenyl)acetamide
CID 70690527
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butanoylphenyl)acetamide
CID 70696768
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 71719487
N-(4-acetylphenyl)-2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 864669
ethyl 2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 866660
methyl 2-((5-((2-fluorobenzamido)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159373
4-[[2-[[4-Benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 16615034
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(4-propanoylphenyl)acetamide
CID 62705160
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 62705494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159412) is ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QNLFLWMHQJMFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-3-25-13(21)9-26-15-18-17-12(19(15)2)8-16-14(22)10-4-6-11(7-5-10)20(23)24/h4-7H,3,8-9H2,1-2H3,(H,16,22).
What are the key properties of ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 379.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).