N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C17H17BrN4O2S — CID 4537971

IUPACN-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-2-22-15(10-19-16(23)14-4-3-9-24-14)20-21-17(22)25-11-12-5-7-13(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,19,23)
InChIKeyRSPTZRKFRGEUJD-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.88
Rot. Bonds7

About N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 4537971) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID4537971
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC NameN-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-2-22-15(10-19-16(23)14-4-3-9-24-14)20-21-17(22)25-11-12-5-7-13(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,19,23)
InChIKeyRSPTZRKFRGEUJD-UHFFFAOYSA-N
XLogP3.88
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495373
N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019205
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495379
2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945395
N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4022408
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42438809
propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3516057
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 44911769
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126361735
N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495352

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 4537971) is N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCc1ccc(Br)cc1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is RSPTZRKFRGEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-2-22-15(10-19-16(23)14-4-3-9-24-14)20-21-17(22)25-11-12-5-7-13(18)8-6-12/h3-9H,2,10-11H2,1H3,(H,19,23).
What are the key properties of N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 4537971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).