2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium

C17H23F2N8+ — CID 165416180

IUPAC2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCc1ncc(C)[n+]2[nH]c(CCc3nc(N4CC[C@H](C(F)F)C4)nn3C)nc12
InChIInChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCWMLTXRCWAKBSJ-LBPRGKRZSA-O
MW377.42 g/mol
LogP1.17
Rot. Bonds5

About 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium

2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (PubChem CID 165416180) has the molecular formula C17H23F2N8+ and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.

Molecular Properties

Compound Name2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
PubChem CID165416180
Molecular FormulaC17H23F2N8+
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Name2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium
SMILESCc1ncc(C)[n+]2[nH]c(CCc3nc(N4CC[C@H](C(F)F)C4)nn3C)nc12
InChIInChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCWMLTXRCWAKBSJ-LBPRGKRZSA-O
XLogP1.17
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The IUPAC name of 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium (CID 165416180) is 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium.
What is the SMILES notation for 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The canonical SMILES for 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is Cc1ncc(C)[n+]2[nH]c(CCc3nc(N4CC[C@H](C(F)F)C4)nn3C)nc12.
What is the InChIKey of 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
The InChIKey is CWMLTXRCWAKBSJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium?
2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium has a molecular weight of 377.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-3H-[1,2,4]triazolo[1,5-a]pyrazin-4-ium is sourced from PubChem (CID 165416180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).