2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

C19H19ClN4OS — CID 51298504

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H19ClN4OS/c20-18-3-1-2-17(8-18)11-26-12-19(25)22-9-15-4-6-16(7-5-15)10-24-14-21-13-23-24/h1-8,13-14H,9-12H2,(H,22,25)
InChIKeyXXUABCAAUACGCQ-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.53
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 51298504) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID51298504
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H19ClN4OS/c20-18-3-1-2-17(8-18)11-26-12-19(25)22-9-15-4-6-16(7-5-15)10-24-14-21-13-23-24/h1-8,13-14H,9-12H2,(H,22,25)
InChIKeyXXUABCAAUACGCQ-UHFFFAOYSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (CID 51298504) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is O=C(CSCc1cccc(Cl)c1)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is XXUABCAAUACGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c20-18-3-1-2-17(8-18)11-26-12-19(25)22-9-15-4-6-16(7-5-15)10-24-14-21-13-23-24/h1-8,13-14H,9-12H2,(H,22,25).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 386.91 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 51298504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).