N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H20F2N4O2S — CID 18116818

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H20F2N4O2S/c1-2-3-13-20-21-16(25)22(13)10-14(23)19-9-8-11-4-6-12(7-5-11)24-15(17)18/h4-7,15H,2-3,8-10H2,1H3,(H,19,23)(H,21,25)
InChIKeyVZMNYVKQIVDXSY-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.85
Rot. Bonds9

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18116818) has the molecular formula C16H20F2N4O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID18116818
Molecular FormulaC16H20F2N4O2S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H20F2N4O2S/c1-2-3-13-20-21-16(25)22(13)10-14(23)19-9-8-11-4-6-12(7-5-11)24-15(17)18/h4-7,15H,2-3,8-10H2,1H3,(H,19,23)(H,21,25)
InChIKeyVZMNYVKQIVDXSY-UHFFFAOYSA-N
XLogP2.85
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 18116818) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is VZMNYVKQIVDXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2S/c1-2-3-13-20-21-16(25)22(13)10-14(23)19-9-8-11-4-6-12(7-5-11)24-15(17)18/h4-7,15H,2-3,8-10H2,1H3,(H,19,23)(H,21,25).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18116818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).