(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol

C19H22ClN4O+ — CID 8003393

IUPAC(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol
SMILESC[C@H](O)CN1C[NH+](Cc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/p+1/t14-/m0/s1
InChIKeyLUILHNMDUKDTSG-AWEZNQCLSA-O
MW357.87 g/mol
LogP1.89
Rot. Bonds4

About (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol

(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol (PubChem CID 8003393) has the molecular formula C19H22ClN4O+ and a molecular weight of 357.87 g/mol. Its IUPAC name is (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol
PubChem CID8003393
Molecular FormulaC19H22ClN4O+
Molecular Weight357.87 g/mol
Exact Mass357.15
IUPAC Name(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol
SMILESC[C@H](O)CN1C[NH+](Cc2cccc(Cl)c2)Cn2c1nc1ccccc12
InChIInChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/p+1/t14-/m0/s1
InChIKeyLUILHNMDUKDTSG-AWEZNQCLSA-O
XLogP1.89
TPSA45.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol (CID 8003393) is (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol is C[C@H](O)CN1C[NH+](Cc2cccc(Cl)c2)Cn2c1nc1ccccc12.
What is the InChIKey of (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol?
The InChIKey is LUILHNMDUKDTSG-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H21ClN4O/c1-14(25)10-23-12-22(11-15-5-4-6-16(20)9-15)13-24-18-8-3-2-7-17(18)21-19(23)24/h2-9,14,25H,10-13H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol?
(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol has a molecular weight of 357.87 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol is sourced from PubChem (CID 8003393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).