2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

C14H16N4O3S — CID 28563473

IUPAC2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1CC
InChIInChI=1S/C14H16N4O3S/c1-3-13-15-16-14(17(13)4-2)22-9-12(19)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9H2,1-2H3
InChIKeyNTZFJAJVCCRSKP-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.74
Rot. Bonds7

About 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 28563473) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID28563473
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1CC
InChIInChI=1S/C14H16N4O3S/c1-3-13-15-16-14(17(13)4-2)22-9-12(19)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9H2,1-2H3
InChIKeyNTZFJAJVCCRSKP-UHFFFAOYSA-N
XLogP2.74
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
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

2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-[[5-(3-chloro-1-benzothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1299396
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3571446
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3143182
2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 38113621
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 28563499
3,4-dichloro-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360003
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone (CID 28563473) is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is CCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1CC.
What is the InChIKey of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is NTZFJAJVCCRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-13-15-16-14(17(13)4-2)22-9-12(19)10-5-7-11(8-6-10)18(20)21/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 320.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 28563473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).