N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C19H21N5O3S — CID 6495326

IUPACN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C19H21N5O3S/c1-12-7-13(2)9-14(8-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-6-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyWLRQREXRZZLTGH-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.69
Rot. Bonds7

About N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495326) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID6495326
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C19H21N5O3S/c1-12-7-13(2)9-14(8-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-6-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyWLRQREXRZZLTGH-UHFFFAOYSA-N
XLogP2.69
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495326) is N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1.
What is the InChIKey of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is WLRQREXRZZLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-7-13(2)9-14(8-12)21-17(25)11-28-19-23-22-16(24(19)3)10-20-18(26)15-5-4-6-27-15/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,25).
What are the key properties of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).