N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H19ClN4O2S — CID 4534298

IUPACN-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H19ClN4O2S/c1-4-9(2)17-13(21)8-23-15-18-14(19-20-15)11-7-10(16)5-6-12(11)22-3/h5-7,9H,4,8H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyYAWWVWIJHRZVLD-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.14
Rot. Bonds7

About N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4534298) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4534298
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC NameN-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H19ClN4O2S/c1-4-9(2)17-13(21)8-23-15-18-14(19-20-15)11-7-10(16)5-6-12(11)22-3/h5-7,9H,4,8H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyYAWWVWIJHRZVLD-UHFFFAOYSA-N
XLogP3.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4534298) is N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1.
What is the InChIKey of N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YAWWVWIJHRZVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-4-9(2)17-13(21)8-23-15-18-14(19-20-15)11-7-10(16)5-6-12(11)22-3/h5-7,9H,4,8H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 354.86 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4534298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).