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

C14H17ClN4O3S — CID 2081648

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O3S/c1-3-6-19-13(21)17-18-14(19)23-8-12(20)16-10-7-9(15)4-5-11(10)22-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyZXPFPBQUYXLSPN-UHFFFAOYSA-N
MW356.84 g/mol
LogP2.37
Rot. Bonds7

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

N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2081648) has the molecular formula C14H17ClN4O3S and a molecular weight of 356.84 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2081648
Molecular FormulaC14H17ClN4O3S
Molecular Weight356.84 g/mol
Exact Mass356.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O3S/c1-3-6-19-13(21)17-18-14(19)23-8-12(20)16-10-7-9(15)4-5-11(10)22-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyZXPFPBQUYXLSPN-UHFFFAOYSA-N
XLogP2.37
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2081648) is N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)n[nH]c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZXPFPBQUYXLSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3S/c1-3-6-19-13(21)17-18-14(19)23-8-12(20)16-10-7-9(15)4-5-11(10)22-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 356.84 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).