2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C20H17N5OS — CID 135893405

IUPAC2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCOc1ccc(-n2c(SCC#N)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H17N5OS/c1-2-26-15-9-7-14(8-10-15)25-19(23-24-20(25)27-12-11-21)17-13-22-18-6-4-3-5-16(17)18/h3-10,13,22H,2,12H2,1H3
InChIKeyKCPXJUSFCZQUSW-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.43
Rot. Bonds6

About 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 135893405) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID135893405
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCOc1ccc(-n2c(SCC#N)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H17N5OS/c1-2-26-15-9-7-14(8-10-15)25-19(23-24-20(25)27-12-11-21)17-13-22-18-6-4-3-5-16(17)18/h3-10,13,22H,2,12H2,1H3
InChIKeyKCPXJUSFCZQUSW-UHFFFAOYSA-N
XLogP4.43
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569
N-[4-[2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 135579935
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
N-[(2-chlorophenyl)methyl]-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3529310
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135756645
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4608627
N-(2-ethoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4103726
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 135893405) is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCOc1ccc(-n2c(SCC#N)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is KCPXJUSFCZQUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-2-26-15-9-7-14(8-10-15)25-19(23-24-20(25)27-12-11-21)17-13-22-18-6-4-3-5-16(17)18/h3-10,13,22H,2,12H2,1H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 375.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 135893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).