2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone

C22H18N6O2S — CID 166225851

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCn1cc(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c2ccccc21
InChIInChI=1S/C22H18N6O2S/c1-27-13-17(16-6-2-3-7-19(16)27)20(29)14-31-22-26-25-21(18-11-23-8-9-24-18)28(22)12-15-5-4-10-30-15/h2-11,13H,12,14H2,1H3
InChIKeyWCEYHGNRRKFCCM-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.84
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone

2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone (PubChem CID 166225851) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
PubChem CID166225851
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCn1cc(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c2ccccc21
InChIInChI=1S/C22H18N6O2S/c1-27-13-17(16-6-2-3-7-19(16)27)20(29)14-31-22-26-25-21(18-11-23-8-9-24-18)28(22)12-15-5-4-10-30-15/h2-11,13H,12,14H2,1H3
InChIKeyWCEYHGNRRKFCCM-UHFFFAOYSA-N
XLogP3.84
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 663000
N-(3,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1285023
N-(4-bromo-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352712
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6956053
2-[4-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyrazine
CID 1248803
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 135648805
1-(2-methoxyphenyl)-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 936077
2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771
1-(2,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7549292
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 110656761
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone (CID 166225851) is 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone is Cn1cc(C(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c2ccccc21.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The InChIKey is WCEYHGNRRKFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-27-13-17(16-6-2-3-7-19(16)27)20(29)14-31-22-26-25-21(18-11-23-8-9-24-18)28(22)12-15-5-4-10-30-15/h2-11,13H,12,14H2,1H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone?
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone has a molecular weight of 430.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 166225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).