N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

C22H26N4O — CID 124797324

IUPACN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCc1cccc(Cn2nc(CNC[C@H]3CCCO3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H26N4O/c1-17-7-5-8-18(13-17)16-26-24-21(15-23-14-20-11-6-12-27-20)22(25-26)19-9-3-2-4-10-19/h2-5,7-10,13,20,23H,6,11-12,14-16H2,1H3/t20-/m1/s1
InChIKeyHTBUUVMWNVONBT-HXUWFJFHSA-N
MW362.48 g/mol
LogP3.57
Rot. Bonds7

About N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 124797324) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID124797324
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCc1cccc(Cn2nc(CNC[C@H]3CCCO3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C22H26N4O/c1-17-7-5-8-18(13-17)16-26-24-21(15-23-14-20-11-6-12-27-20)22(25-26)19-9-3-2-4-10-19/h2-5,7-10,13,20,23H,6,11-12,14-16H2,1H3/t20-/m1/s1
InChIKeyHTBUUVMWNVONBT-HXUWFJFHSA-N
XLogP3.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124814533
(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124795401
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-piperidin-4-ylmethanamine
CID 125114358
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine
CID 124816332
6-methyl-2-N-[(3-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912410
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]cycloheptanamine
CID 124818663
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62764881
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912591
2-N-[(3-methylphenyl)methyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096140

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 124797324) is N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is Cc1cccc(Cn2nc(CNC[C@H]3CCCO3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is HTBUUVMWNVONBT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O/c1-17-7-5-8-18(13-17)16-26-24-21(15-23-14-20-11-6-12-27-20)22(25-26)19-9-3-2-4-10-19/h2-5,7-10,13,20,23H,6,11-12,14-16H2,1H3/t20-/m1/s1.
What are the key properties of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 362.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 124797324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).