2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C26H31N5O3S — CID 24522536

IUPAC2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2C2CCCCC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-34-21-11-9-18(10-12-21)24-28-29-26(31(24)20-7-3-2-4-8-20)35-17-23(32)19-15-22(27-16-19)25(33)30-13-5-6-14-30/h9-12,15-16,20,27H,2-8,13-14,17H2,1H3
InChIKeyCZXXCMBHYAPPED-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.00
Rot. Bonds8

About 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 24522536) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID24522536
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2C2CCCCC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-34-21-11-9-18(10-12-21)24-28-29-26(31(24)20-7-3-2-4-8-20)35-17-23(32)19-15-22(27-16-19)25(33)30-13-5-6-14-30/h9-12,15-16,20,27H,2-8,13-14,17H2,1H3
InChIKeyCZXXCMBHYAPPED-UHFFFAOYSA-N
XLogP5.00
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
2-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 8527639
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 24522536) is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is CZXXCMBHYAPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-34-21-11-9-18(10-12-21)24-28-29-26(31(24)20-7-3-2-4-8-20)35-17-23(32)19-15-22(27-16-19)25(33)30-13-5-6-14-30/h9-12,15-16,20,27H,2-8,13-14,17H2,1H3.
What are the key properties of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 493.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 24522536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).