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

C20H22BrN5O3S — CID 2212606

IUPACN-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H22BrN5O3S/c1-4-26-17(10-22-19(28)16-6-5-7-29-16)24-25-20(26)30-11-18(27)23-15-9-13(3)12(2)8-14(15)21/h5-9H,4,10-11H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyQXIVABZZQOGIIA-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.93
Rot. Bonds8

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

N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 2212606) has the molecular formula C20H22BrN5O3S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID2212606
Molecular FormulaC20H22BrN5O3S
Molecular Weight492.40 g/mol
Exact Mass491.06
IUPAC NameN-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C20H22BrN5O3S/c1-4-26-17(10-22-19(28)16-6-5-7-29-16)24-25-20(26)30-11-18(27)23-15-9-13(3)12(2)8-14(15)21/h5-9H,4,10-11H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyQXIVABZZQOGIIA-UHFFFAOYSA-N
XLogP3.93
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{5-[(4-Fluoro-phenylamino)-methyl]-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650362
N-[3-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 661469
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 980080
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 986431
N-{[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide
CID 1262218
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3238961
N-{[5-({2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495323
N-{[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495324
N-{[5-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495325
N-{[5-({2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495326
N-{[5-({2-[(5-fluoro-2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 6495340
N-{[5-({2-[(4-bromo-2-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
CID 986424

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 2212606) is N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is QXIVABZZQOGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3S/c1-4-26-17(10-22-19(28)16-6-5-7-29-16)24-25-20(26)30-11-18(27)23-15-9-13(3)12(2)8-14(15)21/h5-9H,4,10-11H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 492.40 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 2212606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).