(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol

C17H17Cl2N5O2 — CID 130226769

IUPAC(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)CC[C@H]1c1nnc2c(NCc3cc(Cl)cc(Cl)c3)nccn12
InChIInChI=1S/C17H17Cl2N5O2/c18-10-5-9(6-11(19)7-10)8-21-15-17-23-22-16(24(17)4-3-20-15)12-1-2-13(25)14(12)26/h3-7,12-14,25-26H,1-2,8H2,(H,20,21)/t12-,13-,14+/m1/s1
InChIKeyQWEDVDMDABEDOR-MCIONIFRSA-N
MW394.26 g/mol
LogP2.64
Rot. Bonds4

About (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol

(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol (PubChem CID 130226769) has the molecular formula C17H17Cl2N5O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol
PubChem CID130226769
Molecular FormulaC17H17Cl2N5O2
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@H](O)CC[C@H]1c1nnc2c(NCc3cc(Cl)cc(Cl)c3)nccn12
InChIInChI=1S/C17H17Cl2N5O2/c18-10-5-9(6-11(19)7-10)8-21-15-17-23-22-16(24(17)4-3-20-15)12-1-2-13(25)14(12)26/h3-7,12-14,25-26H,1-2,8H2,(H,20,21)/t12-,13-,14+/m1/s1
InChIKeyQWEDVDMDABEDOR-MCIONIFRSA-N
XLogP2.64
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol (CID 130226769) is (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol is O[C@@H]1[C@H](O)CC[C@H]1c1nnc2c(NCc3cc(Cl)cc(Cl)c3)nccn12.
What is the InChIKey of (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol?
The InChIKey is QWEDVDMDABEDOR-MCIONIFRSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2/c18-10-5-9(6-11(19)7-10)8-21-15-17-23-22-16(24(17)4-3-20-15)12-1-2-13(25)14(12)26/h3-7,12-14,25-26H,1-2,8H2,(H,20,21)/t12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol?
(1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol has a molecular weight of 394.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[8-[(3,5-dichlorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 130226769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).