[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol

C14H15Cl2FN6O — CID 118190539

IUPAC[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol
SMILESNc1nc(N2CCN[C@H](CO)C2)nnc1-c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2FN6O/c15-10-4-7(17)3-9(11(10)16)12-13(18)20-14(22-21-12)23-2-1-19-8(5-23)6-24/h3-4,8,19,24H,1-2,5-6H2,(H2,18,20,22)/t8-/m0/s1
InChIKeyPMWKHHDFFWDJRF-QMMMGPOBSA-N
MW373.22 g/mol
LogP1.34
Rot. Bonds3

About [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol

[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol (PubChem CID 118190539) has the molecular formula C14H15Cl2FN6O and a molecular weight of 373.22 g/mol. Its IUPAC name is [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol
PubChem CID118190539
Molecular FormulaC14H15Cl2FN6O
Molecular Weight373.22 g/mol
Exact Mass372.07
IUPAC Name[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol
SMILESNc1nc(N2CCN[C@H](CO)C2)nnc1-c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2FN6O/c15-10-4-7(17)3-9(11(10)16)12-13(18)20-14(22-21-12)23-2-1-19-8(5-23)6-24/h3-4,8,19,24H,1-2,5-6H2,(H2,18,20,22)/t8-/m0/s1
InChIKeyPMWKHHDFFWDJRF-QMMMGPOBSA-N
XLogP1.34
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol (CID 118190539) is [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol is Nc1nc(N2CCN[C@H](CO)C2)nnc1-c1cc(F)cc(Cl)c1Cl.
What is the InChIKey of [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol?
The InChIKey is PMWKHHDFFWDJRF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15Cl2FN6O/c15-10-4-7(17)3-9(11(10)16)12-13(18)20-14(22-21-12)23-2-1-19-8(5-23)6-24/h3-4,8,19,24H,1-2,5-6H2,(H2,18,20,22)/t8-/m0/s1.
What are the key properties of [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol?
[(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol has a molecular weight of 373.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[5-amino-6-(2,3-dichloro-5-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 118190539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).