N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H17ClF3N5OS2 — CID 22108974

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

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 22108974) has the molecular formula C19H17ClF3N5OS2 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 22108974
• Molecular Formula: C19H17ClF3N5OS2
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.05
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C19H17ClF3N5OS2/c1-10(17(29)25-16-14(20)7-11(9-24-16)19(21,22)23)31-18-27-26-15(28(18)12-4-5-12)8-13-3-2-6-30-13/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,24,25,29)
• InChIKey: VONDQOWCZOSBRP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 22108974) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is VONDQOWCZOSBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5OS2/c1-10(17(29)25-16-14(20)7-11(9-24-16)19(21,22)23)31-18-27-26-15(28(18)12-4-5-12)8-13-3-2-6-30-13/h2-3,6-7,9-10,12H,4-5,8H2,1H3,(H,24,25,29).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 487.96 g/mol, XLogP of 5.45, 7 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-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 22108974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).