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

C16H20ClN5O3S — CID 8895648

IUPACN-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C16H20ClN5O3S/c1-3-8-22-15(25)19-20-16(22)26-10-14(24)21(2)9-13(23)18-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23)(H,19,25)
InChIKeyWIUNQWNUVPEASH-UHFFFAOYSA-N
MW397.89 g/mol
LogP1.82
Rot. Bonds8

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

N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 8895648) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID8895648
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC NameN-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C16H20ClN5O3S/c1-3-8-22-15(25)19-20-16(22)26-10-14(24)21(2)9-13(23)18-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23)(H,19,25)
InChIKeyWIUNQWNUVPEASH-UHFFFAOYSA-N
XLogP1.82
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 8895648) is N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is WIUNQWNUVPEASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-3-8-22-15(25)19-20-16(22)26-10-14(24)21(2)9-13(23)18-12-6-4-11(17)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23)(H,19,25).
What are the key properties of N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 397.89 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[methyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 8895648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).