N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

C20H22N4O3S — CID 17472920

IUPACN-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2Cc2ccco2)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)18(26)22-15-8-6-14(7-9-15)17(25)12-28-19-23-21-13-24(19)11-16-5-4-10-27-16/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyRZOYXUIDQZQBCQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.88
Rot. Bonds7

About N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 17472920) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
PubChem CID17472920
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2Cc2ccco2)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)18(26)22-15-8-6-14(7-9-15)17(25)12-28-19-23-21-13-24(19)11-16-5-4-10-27-16/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyRZOYXUIDQZQBCQ-UHFFFAOYSA-N
XLogP3.88
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (CID 17472920) is N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2Cc2ccco2)cc1.
What is the InChIKey of N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is RZOYXUIDQZQBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2,3)18(26)22-15-8-6-14(7-9-15)17(25)12-28-19-23-21-13-24(19)11-16-5-4-10-27-16/h4-10,13H,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 398.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17472920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).