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

C14H15ClN4O2S — CID 2079661

IUPACN-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)NCc1ccccc1Cl
InChIInChI=1S/C14H15ClN4O2S/c15-11-4-2-1-3-9(11)7-16-12(20)8-22-14-18-17-13(21)19(14)10-5-6-10/h1-4,10H,5-8H2,(H,16,20)(H,17,21)
InChIKeyLLNJTWPXKLCHRJ-UHFFFAOYSA-N
MW338.82 g/mol
LogP1.97
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2079661) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2079661
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)NCc1ccccc1Cl
InChIInChI=1S/C14H15ClN4O2S/c15-11-4-2-1-3-9(11)7-16-12(20)8-22-14-18-17-13(21)19(14)10-5-6-10/h1-4,10H,5-8H2,(H,16,20)(H,17,21)
InChIKeyLLNJTWPXKLCHRJ-UHFFFAOYSA-N
XLogP1.97
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 51.97
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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2079661) is N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LLNJTWPXKLCHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c15-11-4-2-1-3-9(11)7-16-12(20)8-22-14-18-17-13(21)19(14)10-5-6-10/h1-4,10H,5-8H2,(H,16,20)(H,17,21).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 338.82 g/mol, XLogP of 1.97, 6 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-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2079661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).