2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate

C26H26F2N8O3S — CID 146179518

About 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate

2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate (PubChem CID 146179518) has the molecular formula C26H26F2N8O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate
• PubChem CID: 146179518
• Molecular Formula: C26H26F2N8O3S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.18
• IUPAC Name: 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate
• SMILES: CNC(=O)OCCn1ncc(-c2cc(F)c(OCc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)cc2F)n1
• InChI: InChI=1S/C26H26F2N8O3S/c1-29-26(37)38-11-10-35-31-15-22(34-35)19-12-21(28)23(13-20(19)27)39-16-24-32-33-25(40-18-7-3-2-4-8-18)36(24)17-6-5-9-30-14-17/h3,5-7,9,12-15,18H,2,4,8,10-11,16H2,1H3,(H,29,37)/t18-/m0/s1
• InChIKey: SVLSOSSPBLRRCF-SFHVURJKSA-N
• XLogP: 4.33
• TPSA: 121.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate?

The IUPAC name of 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate (CID 146179518) is 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate.

What is the SMILES notation for 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate?

The canonical SMILES for 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate is CNC(=O)OCCn1ncc(-c2cc(F)c(OCc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)cc2F)n1.

What is the InChIKey of 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate?

The InChIKey is SVLSOSSPBLRRCF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F2N8O3S/c1-29-26(37)38-11-10-35-31-15-22(34-35)19-12-21(28)23(13-20(19)27)39-16-24-32-33-25(40-18-7-3-2-4-8-18)36(24)17-6-5-9-30-14-17/h3,5-7,9,12-15,18H,2,4,8,10-11,16H2,1H3,(H,29,37)/t18-/m0/s1.

What are the key properties of 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate?

2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate has a molecular weight of 568.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-[(1R)-cyclohex-2-en-1-yl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]-2,5-difluorophenyl]triazol-2-yl]ethyl N-methylcarbamate is sourced from PubChem (CID 146179518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).