4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C25H26N4O3S — CID 46134563

IUPAC4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)NCC(C)C)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H26N4O3S/c1-17(2)15-26-24(30)19-8-6-18(7-9-19)16-33-25-28-27-23(22-5-4-14-32-22)29(25)20-10-12-21(31-3)13-11-20/h4-14,17H,15-16H2,1-3H3,(H,26,30)
InChIKeyFODIEVZOQMCQCY-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.21
Rot. Bonds9

About 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 46134563) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
PubChem CID46134563
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)NCC(C)C)cc3)nnc2-c2ccco2)cc1
InChIInChI=1S/C25H26N4O3S/c1-17(2)15-26-24(30)19-8-6-18(7-9-19)16-33-25-28-27-23(22-5-4-14-32-22)29(25)20-10-12-21(31-3)13-11-20/h4-14,17H,15-16H2,1-3H3,(H,26,30)
InChIKeyFODIEVZOQMCQCY-UHFFFAOYSA-N
XLogP5.21
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 46134599
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4316997
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23887366
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
[3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90488227

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 46134563) is 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is COc1ccc(-n2c(SCc3ccc(C(=O)NCC(C)C)cc3)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is FODIEVZOQMCQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17(2)15-26-24(30)19-8-6-18(7-9-19)16-33-25-28-27-23(22-5-4-14-32-22)29(25)20-10-12-21(31-3)13-11-20/h4-14,17H,15-16H2,1-3H3,(H,26,30).
What are the key properties of 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 462.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46134563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).