2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide

C16H20ClFN4O2S — CID 18129038

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
SMILESCCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C16H20ClFN4O2S/c1-3-4-8-22-15(24)19-20-16(22)25-10-14(23)21(2)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-10H2,1-2H3,(H,19,24)
InChIKeySWXASLLTYHRJMK-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.91
Rot. Bonds8

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 18129038) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
PubChem CID18129038
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
SMILESCCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O
InChIInChI=1S/C16H20ClFN4O2S/c1-3-4-8-22-15(24)19-20-16(22)25-10-14(23)21(2)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-10H2,1-2H3,(H,19,24)
InChIKeySWXASLLTYHRJMK-UHFFFAOYSA-N
XLogP2.91
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide (CID 18129038) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide is CCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is SWXASLLTYHRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-3-4-8-22-15(24)19-20-16(22)25-10-14(23)21(2)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-10H2,1-2H3,(H,19,24).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 386.88 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 18129038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).