1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H21ClN4O3S — CID 4070932

IUPAC1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H21ClN4O3S/c1-33-18-11-12-24(34-2)22(13-18)31-25(20-14-28-21-6-4-3-5-19(20)21)29-30-26(31)35-15-23(32)16-7-9-17(27)10-8-16/h3-14,28H,15H2,1-2H3
InChIKeyICBBYRWFDRZWFQ-UHFFFAOYSA-N
MW505.00 g/mol
LogP6.06
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4070932) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4070932
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC Name1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H21ClN4O3S/c1-33-18-11-12-24(34-2)22(13-18)31-25(20-14-28-21-6-4-3-5-19(20)21)29-30-26(31)35-15-23(32)16-7-9-17(27)10-8-16/h3-14,28H,15H2,1-2H3
InChIKeyICBBYRWFDRZWFQ-UHFFFAOYSA-N
XLogP6.06
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
CID 4253347
methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3715720
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
N-[4-[2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 135579935
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4119346
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2116333
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4070932) is 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(OC)c(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ICBBYRWFDRZWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-33-18-11-12-24(34-2)22(13-18)31-25(20-14-28-21-6-4-3-5-19(20)21)29-30-26(31)35-15-23(32)16-7-9-17(27)10-8-16/h3-14,28H,15H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 505.00 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4070932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).