N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H14ClF3N4O2S — CID 36748971

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccco1
InChIInChI=1S/C18H14ClF3N4O2S/c1-2-8-26-16(13-7-4-9-28-13)24-25-17(26)29-10-14(27)23-15-11(18(20,21)22)5-3-6-12(15)19/h2-7,9H,1,8,10H2,(H,23,27)
InChIKeyNASKWCOQSAHHKP-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.13
Rot. Bonds7

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 36748971) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID36748971
Molecular FormulaC18H14ClF3N4O2S
Molecular Weight442.85 g/mol
Exact Mass442.05
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccco1
InChIInChI=1S/C18H14ClF3N4O2S/c1-2-8-26-16(13-7-4-9-28-13)24-25-17(26)29-10-14(27)23-15-11(18(20,21)22)5-3-6-12(15)19/h2-7,9H,1,8,10H2,(H,23,27)
InChIKeyNASKWCOQSAHHKP-UHFFFAOYSA-N
XLogP5.13
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 36748971) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccco1.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NASKWCOQSAHHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c1-2-8-26-16(13-7-4-9-28-13)24-25-17(26)29-10-14(27)23-15-11(18(20,21)22)5-3-6-12(15)19/h2-7,9H,1,8,10H2,(H,23,27).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 36748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).