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5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine

C15H21ClFN5O — CID 176688837

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCC(C)C(C)c1nc(Cl)c2cnc(N[C@H]3CCOC[C@H]3F)nn12
InChIInChI=1S/C15H21ClFN5O/c1-8(2)9(3)14-20-13(16)12-6-18-15(21-22(12)14)19-11-4-5-23-7-10(11)17/h6,8-11H,4-5,7H2,1-3H3,(H,19,21)/t9?,10-,11+/m1/s1
InChIKeyNLRBRTSPSJVVND-ZOCYIJKUSA-N
MW341.82 g/mol
LogP3.08
Rot. Bonds4

About 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine

5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 176688837) has the molecular formula C15H21ClFN5O and a molecular weight of 341.82 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID176688837
Molecular FormulaC15H21ClFN5O
Molecular Weight341.82 g/mol
Exact Mass341.14
IUPAC Name5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCC(C)C(C)c1nc(Cl)c2cnc(N[C@H]3CCOC[C@H]3F)nn12
InChIInChI=1S/C15H21ClFN5O/c1-8(2)9(3)14-20-13(16)12-6-18-15(21-22(12)14)19-11-4-5-23-7-10(11)17/h6,8-11H,4-5,7H2,1-3H3,(H,19,21)/t9?,10-,11+/m1/s1
InChIKeyNLRBRTSPSJVVND-ZOCYIJKUSA-N
XLogP3.08
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine (CID 176688837) is 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine is CC(C)C(C)c1nc(Cl)c2cnc(N[C@H]3CCOC[C@H]3F)nn12.
What is the InChIKey of 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is NLRBRTSPSJVVND-ZOCYIJKUSA-N. The full InChI is InChI=1S/C15H21ClFN5O/c1-8(2)9(3)14-20-13(16)12-6-18-15(21-22(12)14)19-11-4-5-23-7-10(11)17/h6,8-11H,4-5,7H2,1-3H3,(H,19,21)/t9?,10-,11+/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine?
5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 341.82 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176688837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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