N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C16H20ClFN4O2S — CID 78759643

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOCCCn1cnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFN4O2S/c1-21(9-12-13(17)5-3-6-14(12)18)15(23)10-25-16-20-19-11-22(16)7-4-8-24-2/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyCTDZJNZPTDERSU-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.86
Rot. Bonds9

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

N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 78759643) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID78759643
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCOCCCn1cnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFN4O2S/c1-21(9-12-13(17)5-3-6-14(12)18)15(23)10-25-16-20-19-11-22(16)7-4-8-24-2/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyCTDZJNZPTDERSU-UHFFFAOYSA-N
XLogP2.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 78759643) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is COCCCn1cnnc1SCC(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is CTDZJNZPTDERSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-21(9-12-13(17)5-3-6-14(12)18)15(23)10-25-16-20-19-11-22(16)7-4-8-24-2/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 386.88 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 78759643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).