2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone

C24H20N4OS — CID 1314679

IUPAC2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1
InChIInChI=1S/C24H20N4OS/c1-28-23(17-6-4-7-19(25)13-17)26-27-24(28)30-14-22(29)16-9-10-21-18(12-16)11-15-5-2-3-8-20(15)21/h2-10,12-13H,11,14,25H2,1H3
InChIKeyYTDFAVNBAISVRJ-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.61
Rot. Bonds5

About 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone

2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone (PubChem CID 1314679) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone
PubChem CID1314679
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1
InChIInChI=1S/C24H20N4OS/c1-28-23(17-6-4-7-19(25)13-17)26-27-24(28)30-14-22(29)16-9-10-21-18(12-16)11-15-5-2-3-8-20(15)21/h2-10,12-13H,11,14,25H2,1H3
InChIKeyYTDFAVNBAISVRJ-UHFFFAOYSA-N
XLogP4.61
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone?
The IUPAC name of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone (CID 1314679) is 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone?
The canonical SMILES for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone is Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1.
What is the InChIKey of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone?
The InChIKey is YTDFAVNBAISVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-28-23(17-6-4-7-19(25)13-17)26-27-24(28)30-14-22(29)16-9-10-21-18(12-16)11-15-5-2-3-8-20(15)21/h2-10,12-13H,11,14,25H2,1H3.
What are the key properties of 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone?
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone has a molecular weight of 412.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone is sourced from PubChem (CID 1314679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).