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

C19H13ClF3N5O2S — CID 16822997

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5O2S/c20-14-6-5-12(10-13(14)19(21,22)23)24-16(29)11-31-18-26-25-17(15-4-3-9-30-15)28(18)27-7-1-2-8-27/h1-10H,11H2,(H,24,29)
InChIKeyOILFBVXIYCDNCX-UHFFFAOYSA-N
MW467.86 g/mol
LogP5.05
Rot. Bonds6

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16822997) has the molecular formula C19H13ClF3N5O2S and a molecular weight of 467.86 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16822997
Molecular FormulaC19H13ClF3N5O2S
Molecular Weight467.86 g/mol
Exact Mass467.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5O2S/c20-14-6-5-12(10-13(14)19(21,22)23)24-16(29)11-31-18-26-25-17(15-4-3-9-30-15)28(18)27-7-1-2-8-27/h1-10H,11H2,(H,24,29)
InChIKeyOILFBVXIYCDNCX-UHFFFAOYSA-N
XLogP5.05
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579918
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579906
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19724403
N-(3-chloro-4-fluorophenyl)-2-[(5-pyridin-4-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843369
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026138
N-(3-chloro-4-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7416407
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2034816
N-(3-chloro-4-fluorophenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16810716
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2045615

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16822997) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OILFBVXIYCDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2S/c20-14-6-5-12(10-13(14)19(21,22)23)24-16(29)11-31-18-26-25-17(15-4-3-9-30-15)28(18)27-7-1-2-8-27/h1-10H,11H2,(H,24,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.86 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16822997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).