1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H17ClN6O3S — CID 2820514

IUPAC1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nn(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O3S/c1-10-16(24(26)27)11(2)23(21-10)8-15-19-20-17(22(15)3)28-9-14(25)12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyAHGSXXZXDSVQEX-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.21
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2820514) has the molecular formula C17H17ClN6O3S and a molecular weight of 420.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2820514
Molecular FormulaC17H17ClN6O3S
Molecular Weight420.88 g/mol
Exact Mass420.08
IUPAC Name1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1nn(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O3S/c1-10-16(24(26)27)11(2)23(21-10)8-15-19-20-17(22(15)3)28-9-14(25)12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3
InChIKeyAHGSXXZXDSVQEX-UHFFFAOYSA-N
XLogP3.21
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

1-(4-chlorophenyl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3143182
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
2-[[5-[(2-chlorophenyl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 38113621
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
2-[[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19618209
3-chloro-6-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridazine
CID 104513882
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2820514) is 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1nn(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AHGSXXZXDSVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3S/c1-10-16(24(26)27)11(2)23(21-10)8-15-19-20-17(22(15)3)28-9-14(25)12-4-6-13(18)7-5-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 420.88 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2820514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).