2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

C25H27N5OS — CID 4780657

IUPAC2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1C
InChIInChI=1S/C25H27N5OS/c1-16-8-3-6-12-21(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-15-22(31)23-17(2)27-20-11-5-4-10-19(20)23/h4-5,7,9-11,13-14,16,21,27H,3,6,8,12,15H2,1-2H3
InChIKeyAIBBLDAVWHKKHQ-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.86
Rot. Bonds6

About 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone

2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 4780657) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID4780657
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1C
InChIInChI=1S/C25H27N5OS/c1-16-8-3-6-12-21(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-15-22(31)23-17(2)27-20-11-5-4-10-19(20)23/h4-5,7,9-11,13-14,16,21,27H,3,6,8,12,15H2,1-2H3
InChIKeyAIBBLDAVWHKKHQ-UHFFFAOYSA-N
XLogP5.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-4-[2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 25340047
1-(2-methyl-1H-indol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17416892
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 16538371
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (CID 4780657) is 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1C.
What is the InChIKey of 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is AIBBLDAVWHKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-16-8-3-6-12-21(16)30-24(18-9-7-13-26-14-18)28-29-25(30)32-15-22(31)23-17(2)27-20-11-5-4-10-19(20)23/h4-5,7,9-11,13-14,16,21,27H,3,6,8,12,15H2,1-2H3.
What are the key properties of 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 445.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 4780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).