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

C21H22N6O2S — CID 27956964

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)n2N)cc1
InChIInChI=1S/C21H22N6O2S/c1-29-16-8-6-14(7-9-16)20-25-26-21(27(20)22)30-13-19(28)23-11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,24H,10-11,13,22H2,1H3,(H,23,28)
InChIKeyONRJHZATDBGHBB-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.60
Rot. Bonds8

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 27956964) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID27956964
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)n2N)cc1
InChIInChI=1S/C21H22N6O2S/c1-29-16-8-6-14(7-9-16)20-25-26-21(27(20)22)30-13-19(28)23-11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,24H,10-11,13,22H2,1H3,(H,23,28)
InChIKeyONRJHZATDBGHBB-UHFFFAOYSA-N
XLogP2.60
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956433
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 9343330
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 23999099
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4899477
N-[2-(1H-indol-3-yl)ethyl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 17435052
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8522868
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2590804
N-[2-(1H-indol-3-yl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 17417102
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 27956964) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCc3c[nH]c4ccccc34)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is ONRJHZATDBGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-29-16-8-6-14(7-9-16)20-25-26-21(27(20)22)30-13-19(28)23-11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,24H,10-11,13,22H2,1H3,(H,23,28).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 27956964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).