5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

C17H19N7O — CID 162777616

IUPAC5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1CCNC1
InChIInChI=1S/C17H19N7O/c1-23(13-4-5-18-9-13)17-20-10-15(21-22-17)14-3-2-12(8-16(14)25)24-7-6-19-11-24/h2-3,6-8,10-11,13,18,25H,4-5,9H2,1H3/t13-/m0/s1
InChIKeyNEXQCUFEFGNZDM-ZDUSSCGKSA-N
MW337.39 g/mol
LogP1.23
Rot. Bonds4

About 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol

5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 162777616) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
PubChem CID162777616
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1CCNC1
InChIInChI=1S/C17H19N7O/c1-23(13-4-5-18-9-13)17-20-10-15(21-22-17)14-3-2-12(8-16(14)25)24-7-6-19-11-24/h2-3,6-8,10-11,13,18,25H,4-5,9H2,1H3/t13-/m0/s1
InChIKeyNEXQCUFEFGNZDM-ZDUSSCGKSA-N
XLogP1.23
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol (CID 162777616) is 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is CN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1CCNC1.
What is the InChIKey of 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is NEXQCUFEFGNZDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N7O/c1-23(13-4-5-18-9-13)17-20-10-15(21-22-17)14-3-2-12(8-16(14)25)24-7-6-19-11-24/h2-3,6-8,10-11,13,18,25H,4-5,9H2,1H3/t13-/m0/s1.
What are the key properties of 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol?
5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 337.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 162777616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).