N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide

C26H22N4O2S — CID 1299711

IUPACN-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1
InChIInChI=1S/C26H22N4O2S/c1-16(31)27-21-10-7-17(8-11-21)25-28-29-26(30(25)2)33-15-24(32)19-9-12-23-20(14-19)13-18-5-3-4-6-22(18)23/h3-12,14H,13,15H2,1-2H3,(H,27,31)
InChIKeyIMFPSCTVAWAXGG-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.99
Rot. Bonds6

About N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 1299711) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID1299711
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC NameN-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1
InChIInChI=1S/C26H22N4O2S/c1-16(31)27-21-10-7-17(8-11-21)25-28-29-26(30(25)2)33-15-24(32)19-9-12-23-20(14-19)13-18-5-3-4-6-22(18)23/h3-12,14H,13,15H2,1-2H3,(H,27,31)
InChIKeyIMFPSCTVAWAXGG-UHFFFAOYSA-N
XLogP4.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide with MolForge

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Related Compounds

1-(9H-fluoren-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1339742
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(9H-fluoren-2-yl)ethanone
CID 1314679
N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 1314971
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(9H-fluoren-2-yl)ethanone
CID 1833849
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2448744

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 1299711) is N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1.
What is the InChIKey of N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is IMFPSCTVAWAXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16(31)27-21-10-7-17(8-11-21)25-28-29-26(30(25)2)33-15-24(32)19-9-12-23-20(14-19)13-18-5-3-4-6-22(18)23/h3-12,14H,13,15H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 454.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 1299711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).