N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H19ClN4O2S — CID 2650299

IUPACN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O2S/c23-18-10-8-16(9-11-18)13-24-20(28)15-30-22-26-25-21(17-5-2-1-3-6-17)27(22)14-19-7-4-12-29-19/h1-12H,13-15H2,(H,24,28)
InChIKeyLAFGWDKVCMEWBJ-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.65
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2650299) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2650299
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O2S/c23-18-10-8-16(9-11-18)13-24-20(28)15-30-22-26-25-21(17-5-2-1-3-6-17)27(22)14-19-7-4-12-29-19/h1-12H,13-15H2,(H,24,28)
InChIKeyLAFGWDKVCMEWBJ-UHFFFAOYSA-N
XLogP4.65
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903928
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567
N'-[2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3980659
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782542
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
2-[[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 8580617

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2650299) is N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LAFGWDKVCMEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-18-10-8-16(9-11-18)13-24-20(28)15-30-22-26-25-21(17-5-2-1-3-6-17)27(22)14-19-7-4-12-29-19/h1-12H,13-15H2,(H,24,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2650299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).