N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClN7O2S — CID 41127328

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccco1
InChIInChI=1S/C20H20ClN7O2S/c1-13(2)9-27-19(17-4-3-7-30-17)25-26-20(27)31-10-18(29)24-15-8-14(21)5-6-16(15)28-12-22-11-23-28/h3-8,11-13H,9-10H2,1-2H3,(H,24,29)
InChIKeyJRVDEOWWSUUZHO-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.16
Rot. Bonds8

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41127328) has the molecular formula C20H20ClN7O2S and a molecular weight of 457.95 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41127328
Molecular FormulaC20H20ClN7O2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccco1
InChIInChI=1S/C20H20ClN7O2S/c1-13(2)9-27-19(17-4-3-7-30-17)25-26-20(27)31-10-18(29)24-15-8-14(21)5-6-16(15)28-12-22-11-23-28/h3-8,11-13H,9-10H2,1-2H3,(H,24,29)
InChIKeyJRVDEOWWSUUZHO-UHFFFAOYSA-N
XLogP4.16
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127579
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42470278
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16513714
N-[5-chloro-2-(dimethylamino)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55304430
N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127533
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724411
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16513702
N-(5-chloro-2-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126099212

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41127328) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccco1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JRVDEOWWSUUZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2S/c1-13(2)9-27-19(17-4-3-7-30-17)25-26-20(27)31-10-18(29)24-15-8-14(21)5-6-16(15)28-12-22-11-23-28/h3-8,11-13H,9-10H2,1-2H3,(H,24,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.95 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41127328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).