2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide

C18H17ClFN5OS — CID 7989620

IUPAC2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C18H17ClFN5OS/c1-24(10-12-2-6-14(19)7-3-12)16(26)11-27-18-23-22-17(25(18)21)13-4-8-15(20)9-5-13/h2-9H,10-11,21H2,1H3
InChIKeyYHCASMQLCWTXPF-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.20
Rot. Bonds6

About 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide

2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 7989620) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
PubChem CID7989620
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N
InChIInChI=1S/C18H17ClFN5OS/c1-24(10-12-2-6-14(19)7-3-12)16(26)11-27-18-23-22-17(25(18)21)13-4-8-15(20)9-5-13/h2-9H,10-11,21H2,1H3
InChIKeyYHCASMQLCWTXPF-UHFFFAOYSA-N
XLogP3.20
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7879624
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2094252
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 84601182
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 9142166
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16513944
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7977956
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7989791
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 2410675

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide (CID 7989620) is 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is YHCASMQLCWTXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-24(10-12-2-6-14(19)7-3-12)16(26)11-27-18-23-22-17(25(18)21)13-4-8-15(20)9-5-13/h2-9H,10-11,21H2,1H3.
What are the key properties of 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide?
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 405.89 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 7989620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).