3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole

C16H20N6 — CID 97124820

IUPAC3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole
SMILESCc1cccc(-n2ncnc2[C@@H](C)Cn2nc(C)nc2C)c1
InChIInChI=1S/C16H20N6/c1-11-6-5-7-15(8-11)22-16(17-10-18-22)12(2)9-21-14(4)19-13(3)20-21/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyYIPKGRHWCOORDS-LBPRGKRZSA-N
MW296.38 g/mol
LogP2.59
Rot. Bonds4

About 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole

3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole (PubChem CID 97124820) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole
PubChem CID97124820
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole
SMILESCc1cccc(-n2ncnc2[C@@H](C)Cn2nc(C)nc2C)c1
InChIInChI=1S/C16H20N6/c1-11-6-5-7-15(8-11)22-16(17-10-18-22)12(2)9-21-14(4)19-13(3)20-21/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1
InChIKeyYIPKGRHWCOORDS-LBPRGKRZSA-N
XLogP2.59
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole (CID 97124820) is 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole is Cc1cccc(-n2ncnc2[C@@H](C)Cn2nc(C)nc2C)c1.
What is the InChIKey of 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole?
The InChIKey is YIPKGRHWCOORDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6/c1-11-6-5-7-15(8-11)22-16(17-10-18-22)12(2)9-21-14(4)19-13(3)20-21/h5-8,10,12H,9H2,1-4H3/t12-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole?
3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole has a molecular weight of 296.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(2S)-2-[2-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]-1,2,4-triazole is sourced from PubChem (CID 97124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).