N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H19ClN4O3S — CID 1264900

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1
InChIInChI=1S/C18H19ClN4O3S/c1-4-23-17(14-6-5-7-26-14)21-22-18(23)27-10-16(24)20-13-8-11(2)12(19)9-15(13)25-3/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyDYZJJNUTGBBKPP-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.26
Rot. Bonds7

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1264900) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1264900
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1
InChIInChI=1S/C18H19ClN4O3S/c1-4-23-17(14-6-5-7-26-14)21-22-18(23)27-10-16(24)20-13-8-11(2)12(19)9-15(13)25-3/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyDYZJJNUTGBBKPP-UHFFFAOYSA-N
XLogP4.26
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1264900) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DYZJJNUTGBBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-4-23-17(14-6-5-7-26-14)21-22-18(23)27-10-16(24)20-13-8-11(2)12(19)9-15(13)25-3/h5-9H,4,10H2,1-3H3,(H,20,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 406.90 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1264900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).