2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

C16H20ClN5O3S — CID 7427352

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H20ClN5O3S/c1-3-8-18-15(24)19-14(23)10-26-16-21-20-13(22(16)2)9-25-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H2,18,19,23,24)
InChIKeyNJEKEJAFMIDLSU-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.38
Rot. Bonds8

About 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 7427352) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
PubChem CID7427352
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H20ClN5O3S/c1-3-8-18-15(24)19-14(23)10-26-16-21-20-13(22(16)2)9-25-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H2,18,19,23,24)
InChIKeyNJEKEJAFMIDLSU-UHFFFAOYSA-N
XLogP2.38
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropylcarbamoyl)acetamide
CID 4793118
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2663324
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4817361
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42976688
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2662806
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17305164
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7427302
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 18226771

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (CID 7427352) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The InChIKey is NJEKEJAFMIDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-3-8-18-15(24)19-14(23)10-26-16-21-20-13(22(16)2)9-25-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H2,18,19,23,24).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 397.89 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 7427352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).