N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

C18H22N6O — CID 154761595

IUPACN-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1ccccc1-n1cc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)nn1
InChIInChI=1S/C18H22N6O/c1-13-4-2-3-5-17(13)24-12-16(22-23-24)11-19-8-14-6-7-25-18(14)15-9-20-21-10-15/h2-5,9-10,12,14,18-19H,6-8,11H2,1H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyHKWYHKWTVCMYRS-KDOFPFPSSA-N
MW338.42 g/mol
LogP2.17
Rot. Bonds6

About N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine

N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 154761595) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID154761595
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1ccccc1-n1cc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)nn1
InChIInChI=1S/C18H22N6O/c1-13-4-2-3-5-17(13)24-12-16(22-23-24)11-19-8-14-6-7-25-18(14)15-9-20-21-10-15/h2-5,9-10,12,14,18-19H,6-8,11H2,1H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyHKWYHKWTVCMYRS-KDOFPFPSSA-N
XLogP2.17
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167790675
N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761589
N-[(2-methyl-3-pyridinyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761583
N-[(3,4-dimethylphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761600
N-(1H-indazol-6-ylmethyl)-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167926332
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761599
N-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 167980698
4-(bromomethyl)-1-(2-methylphenyl)triazole
CID 62401939
8-methyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]indolizine-2-carboxamide
CID 138024151
5-bromo-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
CID 167919876
6-methyl-2-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methylamino]pyrimidine-4-carbonitrile
CID 154761469
3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide
CID 154762230

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine (CID 154761595) is N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is Cc1ccccc1-n1cc(CNC[C@H]2CCO[C@@H]2c2cn[nH]c2)nn1.
What is the InChIKey of N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is HKWYHKWTVCMYRS-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-4-2-3-5-17(13)24-12-16(22-23-24)11-19-8-14-6-7-25-18(14)15-9-20-21-10-15/h2-5,9-10,12,14,18-19H,6-8,11H2,1H3,(H,20,21)/t14-,18+/m1/s1.
What are the key properties of N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine?
N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 338.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 154761595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).