N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H17ClN4O2S — CID 2081579

IUPACN-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O2S/c1-2-7-19-13(21)17-18-14(19)22-9-12(20)16-8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyVHBQQPCTWBGLTO-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.04
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2081579) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2081579
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O2S/c1-2-7-19-13(21)17-18-14(19)22-9-12(20)16-8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyVHBQQPCTWBGLTO-UHFFFAOYSA-N
XLogP2.04
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2081579) is N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCc2ccccc2Cl)n[nH]c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VHBQQPCTWBGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-2-7-19-13(21)17-18-14(19)22-9-12(20)16-8-10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 340.84 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2081579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).