2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol

C26H35FN8OS3 — CID 167302053

About 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol

2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol (PubChem CID 167302053) has the molecular formula C26H35FN8OS3 and a molecular weight of 590.82 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
• PubChem CID: 167302053
• Molecular Formula: C26H35FN8OS3
• Molecular Weight: 590.82 g/mol
• Exact Mass: 590.21
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
• SMILES: CC[C@]1(C)CCCC(C)C[C@H](N(c2cnc(-c3ccc(-c4nnn(C(S)(S)S)n4)cc3O)nn2)C2CC2)[C@@H]1F
• InChI: InChI=1S/C26H35FN8OS3/c1-4-25(3)11-5-6-15(2)12-19(22(25)27)34(17-8-9-17)21-14-28-24(30-29-21)18-10-7-16(13-20(18)36)23-31-33-35(32-23)26(37,38)39/h7,10,13-15,17,19,22,36-39H,4-6,8-9,11-12H2,1-3H3/t15?,19-,22-,25+/m0/s1
• InChIKey: QDMLQHIRSVGGTR-MPKURMBDSA-N
• XLogP: 5.56
• TPSA: 105.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol (CID 167302053) is 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol is CC[C@]1(C)CCCC(C)C[C@H](N(c2cnc(-c3ccc(-c4nnn(C(S)(S)S)n4)cc3O)nn2)C2CC2)[C@@H]1F.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?

The InChIKey is QDMLQHIRSVGGTR-MPKURMBDSA-N. The full InChI is InChI=1S/C26H35FN8OS3/c1-4-25(3)11-5-6-15(2)12-19(22(25)27)34(17-8-9-17)21-14-28-24(30-29-21)18-10-7-16(13-20(18)36)23-31-33-35(32-23)26(37,38)39/h7,10,13-15,17,19,22,36-39H,4-6,8-9,11-12H2,1-3H3/t15?,19-,22-,25+/m0/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?

2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol has a molecular weight of 590.82 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol is sourced from PubChem (CID 167302053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).