3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C17H24N6O2S — CID 17303407

IUPAC3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CCC2CCCCC2)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H24N6O2S/c1-2-10-22-16(9-8-14-6-4-3-5-7-14)19-20-17(22)26-13-21-12-15(11-18-21)23(24)25/h2,11-12,14H,1,3-10,13H2
InChIKeyIKSCUBPGLUQQTB-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.83
Rot. Bonds9

About 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17303407) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17303407
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CCC2CCCCC2)nnc1SCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H24N6O2S/c1-2-10-22-16(9-8-14-6-4-3-5-7-14)19-20-17(22)26-13-21-12-15(11-18-21)23(24)25/h2,11-12,14H,1,3-10,13H2
InChIKeyIKSCUBPGLUQQTB-UHFFFAOYSA-N
XLogP3.83
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634748
3-(5-bromofuran-2-yl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724971
3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643286
3-(2,4-dichlorophenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17267044
4-ethyl-3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazole
CID 17266593
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17266236
3-ethyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716399
4-ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
3-[1-(4-ethylphenoxy)ethyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17268863
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19720966

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17303407) is 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CCC2CCCCC2)nnc1SCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is IKSCUBPGLUQQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-2-10-22-16(9-8-14-6-4-3-5-7-14)19-20-17(22)26-13-21-12-15(11-18-21)23(24)25/h2,11-12,14H,1,3-10,13H2.
What are the key properties of 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 376.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17303407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).