2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol

C24H29FN8OS8 — CID 167301884

IUPAC2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
SMILESC[C@@]12CCC[C@@H](C1)[C@@H](F)[C@@H](N(c1cnc(-c3ccc(-c4nnn(C(S)(S)S)n4)cc3O)nn1)C1(S)C(S)(S)C1(S)S)C2
InChIInChI=1S/C24H29FN8OS8/c1-20-6-2-3-12(8-20)17(25)14(9-20)32(21(35)22(36,37)23(21,38)39)16-10-26-19(28-27-16)13-5-4-11(7-15(13)34)18-29-31-33(30-18)24(40,41)42/h4-5,7,10,12,14,17,34-42H,2-3,6,8-9H2,1H3/t12-,14-,17+,20+/m0/s1
InChIKeyJAWZMUSUZBWYRU-FOTGTACZSA-N
MW721.08 g/mol
LogP5.12
Rot. Bonds6

About 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol

2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol (PubChem CID 167301884) has the molecular formula C24H29FN8OS8 and a molecular weight of 721.08 g/mol. Its IUPAC name is 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
PubChem CID167301884
Molecular FormulaC24H29FN8OS8
Molecular Weight721.08 g/mol
Exact Mass720.02
IUPAC Name2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
SMILESC[C@@]12CCC[C@@H](C1)[C@@H](F)[C@@H](N(c1cnc(-c3ccc(-c4nnn(C(S)(S)S)n4)cc3O)nn1)C1(S)C(S)(S)C1(S)S)C2
InChIInChI=1S/C24H29FN8OS8/c1-20-6-2-3-12(8-20)17(25)14(9-20)32(21(35)22(36,37)23(21,38)39)16-10-26-19(28-27-16)13-5-4-11(7-15(13)34)18-29-31-33(30-18)24(40,41)42/h4-5,7,10,12,14,17,34-42H,2-3,6,8-9H2,1H3/t12-,14-,17+,20+/m0/s1
InChIKeyJAWZMUSUZBWYRU-FOTGTACZSA-N
XLogP5.12
TPSA105.74 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 55.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?
The IUPAC name of 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol (CID 167301884) is 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol.
What is the SMILES notation for 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?
The canonical SMILES for 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol is C[C@@]12CCC[C@@H](C1)[C@@H](F)[C@@H](N(c1cnc(-c3ccc(-c4nnn(C(S)(S)S)n4)cc3O)nn1)C1(S)C(S)(S)C1(S)S)C2.
What is the InChIKey of 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?
The InChIKey is JAWZMUSUZBWYRU-FOTGTACZSA-N. The full InChI is InChI=1S/C24H29FN8OS8/c1-20-6-2-3-12(8-20)17(25)14(9-20)32(21(35)22(36,37)23(21,38)39)16-10-26-19(28-27-16)13-5-4-11(7-15(13)34)18-29-31-33(30-18)24(40,41)42/h4-5,7,10,12,14,17,34-42H,2-3,6,8-9H2,1H3/t12-,14-,17+,20+/m0/s1.
What are the key properties of 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol?
2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol has a molecular weight of 721.08 g/mol, XLogP of 5.12, 6 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol is sourced from PubChem (CID 167301884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).