2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

C24H24N4O2S — CID 78797530

IUPAC2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)N(C)c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C24H24N4O2S/c1-17-10-7-8-14-21(17)22-25-26-24(28(22)16-20-13-9-15-30-20)31-18(2)23(29)27(3)19-11-5-4-6-12-19/h4-15,18H,16H2,1-3H3
InChIKeyIUQJPQHIJCBBJL-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.04
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 78797530) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID78797530
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)N(C)c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C24H24N4O2S/c1-17-10-7-8-14-21(17)22-25-26-24(28(22)16-20-13-9-15-30-20)31-18(2)23(29)27(3)19-11-5-4-6-12-19/h4-15,18H,16H2,1-3H3
InChIKeyIUQJPQHIJCBBJL-UHFFFAOYSA-N
XLogP5.04
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78793177
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112810863
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
(2R)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 7239968
N-methyl-N-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42970718
1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78793199
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
(2R)-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51641173
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 3627469

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (CID 78797530) is 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is Cc1ccccc1-c1nnc(SC(C)C(=O)N(C)c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is IUQJPQHIJCBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17-10-7-8-14-21(17)22-25-26-24(28(22)16-20-13-9-15-30-20)31-18(2)23(29)27(3)19-11-5-4-6-12-19/h4-15,18H,16H2,1-3H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 432.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 78797530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).