ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate

C14H16N4O4S — CID 9387349

IUPACethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C14H16N4O4S/c1-3-22-13(19)8-12-15-16-14(17(12)2)23-9-10-4-6-11(7-5-10)18(20)21/h4-7H,3,8-9H2,1-2H3
InChIKeyPAMIGNAWLMDEMI-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.12
Rot. Bonds7

About ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate (PubChem CID 9387349) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
PubChem CID9387349
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C14H16N4O4S/c1-3-22-13(19)8-12-15-16-14(17(12)2)23-9-10-4-6-11(7-5-10)18(20)21/h4-7H,3,8-9H2,1-2H3
InChIKeyPAMIGNAWLMDEMI-UHFFFAOYSA-N
XLogP2.12
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
ethyl 2-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
CID 3878119
4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5253938
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
ethyl 2-[5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387371
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate (CID 9387349) is ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C.
What is the InChIKey of ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
The InChIKey is PAMIGNAWLMDEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-3-22-13(19)8-12-15-16-14(17(12)2)23-9-10-4-6-11(7-5-10)18(20)21/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate has a molecular weight of 336.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).