2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

C24H32N4O2S — CID 55420000

IUPAC2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1
InChIInChI=1S/C24H32N4O2S/c1-16(2)14-25-22(29)17(3)31-23-27-26-21(28(23)15-20-8-7-13-30-20)18-9-11-19(12-10-18)24(4,5)6/h7-13,16-17H,14-15H2,1-6H3,(H,25,29)
InChIKeyVOTFWEWFOJBFQH-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.14
Rot. Bonds8

About 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (PubChem CID 55420000) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
PubChem CID55420000
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1
InChIInChI=1S/C24H32N4O2S/c1-16(2)14-25-22(29)17(3)31-23-27-26-21(28(23)15-20-8-7-13-30-20)18-9-11-19(12-10-18)24(4,5)6/h7-13,16-17H,14-15H2,1-6H3,(H,25,29)
InChIKeyVOTFWEWFOJBFQH-UHFFFAOYSA-N
XLogP5.14
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2575691
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7556136
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 16541192
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421057
1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55420142
1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7897694
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
N-butyl-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7814542
(2R)-N-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8543091

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (CID 55420000) is 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The InChIKey is VOTFWEWFOJBFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-16(2)14-25-22(29)17(3)31-23-27-26-21(28(23)15-20-8-7-13-30-20)18-9-11-19(12-10-18)24(4,5)6/h7-13,16-17H,14-15H2,1-6H3,(H,25,29).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide has a molecular weight of 440.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 55420000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).