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

C20H13ClF3N5OS2 — CID 2398055

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H13ClF3N5OS2/c21-14-9-12(20(22,23)24)10-25-17(14)26-16(30)11-32-19-28-27-18(15-7-4-8-31-15)29(19)13-5-2-1-3-6-13/h1-10H,11H2,(H,25,26,30)
InChIKeySFYUHUQYXXCZPU-UHFFFAOYSA-N
MW495.94 g/mol
LogP5.79
Rot. Bonds6

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

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2398055) has the molecular formula C20H13ClF3N5OS2 and a molecular weight of 495.94 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2398055
Molecular FormulaC20H13ClF3N5OS2
Molecular Weight495.94 g/mol
Exact Mass495.02
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H13ClF3N5OS2/c21-14-9-12(20(22,23)24)10-25-17(14)26-16(30)11-32-19-28-27-18(15-7-4-8-31-15)29(19)13-5-2-1-3-6-13/h1-10H,11H2,(H,25,26,30)
InChIKeySFYUHUQYXXCZPU-UHFFFAOYSA-N
XLogP5.79
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2398055) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SFYUHUQYXXCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5OS2/c21-14-9-12(20(22,23)24)10-25-17(14)26-16(30)11-32-19-28-27-18(15-7-4-8-31-15)29(19)13-5-2-1-3-6-13/h1-10H,11H2,(H,25,26,30).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 495.94 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2398055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).