2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C20H19N7OS — CID 648945

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19N7OS/c1-25-18(12-27-17-9-5-3-7-15(17)21-24-27)22-23-20(25)29-13-19(28)26-11-10-14-6-2-4-8-16(14)26/h2-9H,10-13H2,1H3
InChIKeyKXZZKHCXOBNMEU-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.29
Rot. Bonds5

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 648945) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID648945
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H19N7OS/c1-25-18(12-27-17-9-5-3-7-15(17)21-24-27)22-23-20(25)29-13-19(28)26-11-10-14-6-2-4-8-16(14)26/h2-9H,10-13H2,1H3
InChIKeyKXZZKHCXOBNMEU-UHFFFAOYSA-N
XLogP2.29
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 1165986
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869
N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 1165998
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1165927
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
N-[4-[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 653908
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
1-(2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855887
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 53127835

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 648945) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is KXZZKHCXOBNMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-25-18(12-27-17-9-5-3-7-15(17)21-24-27)22-23-20(25)29-13-19(28)26-11-10-14-6-2-4-8-16(14)26/h2-9H,10-13H2,1H3.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 405.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 648945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).