2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

C19H19ClN4OS — CID 40568627

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4OS/c1-13(2)16-8-3-4-9-17(16)22-18(25)11-26-19-23-21-12-24(19)15-7-5-6-14(20)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeySNRMJPCQHDHJSW-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.77
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 40568627) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID40568627
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4OS/c1-13(2)16-8-3-4-9-17(16)22-18(25)11-26-19-23-21-12-24(19)15-7-5-6-14(20)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeySNRMJPCQHDHJSW-UHFFFAOYSA-N
XLogP4.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 40568627) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is SNRMJPCQHDHJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13(2)16-8-3-4-9-17(16)22-18(25)11-26-19-23-21-12-24(19)15-7-5-6-14(20)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 386.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 40568627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).