2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

C26H24N4O2S — CID 24579103

IUPAC2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(C)c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C26H24N4O2S/c1-17(2)25-28-29-26(30(25)16-19-11-8-14-32-19)33-24(18-9-4-3-5-10-18)23(31)21-15-27-22-13-7-6-12-20(21)22/h3-15,17,24,27H,16H2,1-2H3
InChIKeyZPRXAJRBVXVPIQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.24
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone

2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 24579103) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID24579103
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
SMILESCC(C)c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C26H24N4O2S/c1-17(2)25-28-29-26(30(25)16-19-11-8-14-32-19)33-24(18-9-4-3-5-10-18)23(31)21-15-27-22-13-7-6-12-20(21)22/h3-15,17,24,27H,16H2,1-2H3
InChIKeyZPRXAJRBVXVPIQ-UHFFFAOYSA-N
XLogP6.24
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16580558
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
4-(furan-2-ylmethyl)-3-[(2-methylphenyl)-phenylmethyl]sulfanyl-5-propan-2-yl-1,2,4-triazole
CID 43055126
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18130969
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
(2R)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 99802307
2-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 51281818
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone (CID 24579103) is 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is CC(C)c1nnc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is ZPRXAJRBVXVPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-17(2)25-28-29-26(30(25)16-19-11-8-14-32-19)33-24(18-9-4-3-5-10-18)23(31)21-15-27-22-13-7-6-12-20(21)22/h3-15,17,24,27H,16H2,1-2H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone?
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 456.57 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 24579103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).