2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

C26H21ClFN5OS — CID 135710295

IUPAC2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H21ClFN5OS/c1-16(17-6-10-19(28)11-7-17)30-24(34)15-35-26-32-31-25(33(26)20-12-8-18(27)9-13-20)22-14-29-23-5-3-2-4-21(22)23/h2-14,16,29H,15H2,1H3,(H,30,34)
InChIKeyGAEWCUAZYFOEFO-UHFFFAOYSA-N
MW506.01 g/mol
LogP6.18
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 135710295) has the molecular formula C26H21ClFN5OS and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID135710295
Molecular FormulaC26H21ClFN5OS
Molecular Weight506.01 g/mol
Exact Mass505.11
IUPAC Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H21ClFN5OS/c1-16(17-6-10-19(28)11-7-17)30-24(34)15-35-26-32-31-25(33(26)20-12-8-18(27)9-13-20)22-14-29-23-5-3-2-4-21(22)23/h2-14,16,29H,15H2,1H3,(H,30,34)
InChIKeyGAEWCUAZYFOEFO-UHFFFAOYSA-N
XLogP6.18
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4570318
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135840776
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 135710288
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 136906058

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 135710295) is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide is CC(NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is GAEWCUAZYFOEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5OS/c1-16(17-6-10-19(28)11-7-17)30-24(34)15-35-26-32-31-25(33(26)20-12-8-18(27)9-13-20)22-14-29-23-5-3-2-4-21(22)23/h2-14,16,29H,15H2,1H3,(H,30,34).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 506.01 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 135710295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).