1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

C23H27N5O3S — CID 55420142

IUPAC1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O
InChIInChI=1S/C23H27N5O3S/c1-15(20(29)27-12-11-24-21(27)30)32-22-26-25-19(28(22)14-18-6-5-13-31-18)16-7-9-17(10-8-16)23(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,30)
InChIKeyMRYBFUAQHXZVOH-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 55420142) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID55420142
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O
InChIInChI=1S/C23H27N5O3S/c1-15(20(29)27-12-11-24-21(27)30)32-22-26-25-19(28(22)14-18-6-5-13-31-18)16-7-9-17(10-8-16)23(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,30)
InChIKeyMRYBFUAQHXZVOH-UHFFFAOYSA-N
XLogP3.92
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2-methylpropyl)propanamide
CID 55420000
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
4-[(2S)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41142934
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 16541192
1-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 51294621
1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7897694
(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
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797
1-[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 24500362
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16541200
(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 41036990

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (CID 55420142) is 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is MRYBFUAQHXZVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15(20(29)27-12-11-24-21(27)30)32-22-26-25-19(28(22)14-18-6-5-13-31-18)16-7-9-17(10-8-16)23(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,30).
What are the key properties of 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 453.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 55420142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).