1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol

C16H24N4O2 — CID 110936166

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CN(C)Cc2nnc(C)n2C)c1
InChIInChI=1S/C16H24N4O2/c1-12-6-5-7-15(8-12)22-11-14(21)9-19(3)10-16-18-17-13(2)20(16)4/h5-8,14,21H,9-11H2,1-4H3
InChIKeyJSSHRMAXXQLGLV-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.30
Rot. Bonds7

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 110936166) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol
PubChem CID110936166
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol
SMILESCc1cccc(OCC(O)CN(C)Cc2nnc(C)n2C)c1
InChIInChI=1S/C16H24N4O2/c1-12-6-5-7-15(8-12)22-11-14(21)9-19(3)10-16-18-17-13(2)20(16)4/h5-8,14,21H,9-11H2,1-4H3
InChIKeyJSSHRMAXXQLGLV-UHFFFAOYSA-N
XLogP1.30
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936161
1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936164
1-(3-methylphenoxy)-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3490148
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 110936162
(2R)-1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 94391448
1-(3-methylphenoxy)-3-[methyl(2-phenylethyl)amino]propan-2-ol
CID 117068437
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]-methylamino]-N-phenylacetamide
CID 110888449
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
2-[[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-methylamino]-N-propan-2-ylacetamide
CID 32531014
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 111512466

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol (CID 110936166) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol is Cc1cccc(OCC(O)CN(C)Cc2nnc(C)n2C)c1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is JSSHRMAXXQLGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-12-6-5-7-15(8-12)22-11-14(21)9-19(3)10-16-18-17-13(2)20(16)4/h5-8,14,21H,9-11H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 304.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 110936166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).