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

C18H17ClFN5O3S — CID 6495379

IUPACN-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFN5O3S/c1-2-25-15(9-21-17(27)14-4-3-7-28-14)23-24-18(25)29-10-16(26)22-13-6-5-11(19)8-12(13)20/h3-8H,2,9-10H2,1H3,(H,21,27)(H,22,26)
InChIKeyJULSPNRVAIJHKH-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.34
Rot. Bonds8

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

N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495379) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID6495379
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC NameN-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFN5O3S/c1-2-25-15(9-21-17(27)14-4-3-7-28-14)23-24-18(25)29-10-16(26)22-13-6-5-11(19)8-12(13)20/h3-8H,2,9-10H2,1H3,(H,21,27)(H,22,26)
InChIKeyJULSPNRVAIJHKH-UHFFFAOYSA-N
XLogP3.34
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 39819259
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-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3660396
2,4-dichloro-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126353802
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364035
4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4303467
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4537971
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
ethyl 4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4541936
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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495379) is N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is JULSPNRVAIJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-2-25-15(9-21-17(27)14-4-3-7-28-14)23-24-18(25)29-10-16(26)22-13-6-5-11(19)8-12(13)20/h3-8H,2,9-10H2,1H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 437.88 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).