N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23N5O2S — CID 137290146

IUPACN-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(C)c3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H23N5O2S/c1-16-7-5-8-18(13-16)30-24(20-14-26-21-10-4-3-9-19(20)21)28-29-25(30)33-15-23(31)27-17(2)22-11-6-12-32-22/h3-14,17,26H,15H2,1-2H3,(H,27,31)
InChIKeyWOVFDCSCKAKOPC-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.29
Rot. Bonds7

About N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 137290146) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID137290146
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(SCC(=O)NC(C)c3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H23N5O2S/c1-16-7-5-8-18(13-16)30-24(20-14-26-21-10-4-3-9-19(20)21)28-29-25(30)33-15-23(31)27-17(2)22-11-6-12-32-22/h3-14,17,26H,15H2,1-2H3,(H,27,31)
InChIKeyWOVFDCSCKAKOPC-UHFFFAOYSA-N
XLogP5.29
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 135710403
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 135710295
N-(ethylcarbamoyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135710390
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 41156695
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 137316805
3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 135710425
(3S)-3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2464014
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 135957850

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 137290146) is N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)NC(C)c3ccco3)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WOVFDCSCKAKOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-7-5-8-18(13-16)30-24(20-14-26-21-10-4-3-9-19(20)21)28-29-25(30)33-15-23(31)27-17(2)22-11-6-12-32-22/h3-14,17,26H,15H2,1-2H3,(H,27,31).
What are the key properties of N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 137290146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).