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

C16H11ClF3N5OS — CID 1145634

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-4-3-10(6-12(13)16(18,19)20)23-14(26)8-27-15-24-22-9-25(15)11-2-1-5-21-7-11/h1-7,9H,8H2,(H,23,26)
InChIKeyFBKFMXGCLHMLOK-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.07
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1145634) has the molecular formula C16H11ClF3N5OS and a molecular weight of 413.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1145634
Molecular FormulaC16H11ClF3N5OS
Molecular Weight413.81 g/mol
Exact Mass413.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-4-3-10(6-12(13)16(18,19)20)23-14(26)8-27-15-24-22-9-25(15)11-2-1-5-21-7-11/h1-7,9H,8H2,(H,23,26)
InChIKeyFBKFMXGCLHMLOK-UHFFFAOYSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480
N-(4-acetylphenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1145641
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55545825
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
N-[3-[[2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-3-carboxamide
CID 39680225
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 55672077
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093814

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1145634) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1cccnc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FBKFMXGCLHMLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS/c17-13-4-3-10(6-12(13)16(18,19)20)23-14(26)8-27-15-24-22-9-25(15)11-2-1-5-21-7-11/h1-7,9H,8H2,(H,23,26).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.81 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1145634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).