3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane

C12H19N3 — CID 144668209

IUPAC3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane
SMILESCC.CC1=NNC(C)N1c1ccccc1
InChIInChI=1S/C10H13N3.C2H6/c1-8-11-12-9(2)13(8)10-6-4-3-5-7-10;1-2/h3-8,11H,1-2H3;1-2H3
InChIKeyZXZBENZDXPSHJT-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.80
Rot. Bonds1

About 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane

3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane (PubChem CID 144668209) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane.

Molecular Properties

Compound Name3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane
PubChem CID144668209
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane
SMILESCC.CC1=NNC(C)N1c1ccccc1
InChIInChI=1S/C10H13N3.C2H6/c1-8-11-12-9(2)13(8)10-6-4-3-5-7-10;1-2/h3-8,11H,1-2H3;1-2H3
InChIKeyZXZBENZDXPSHJT-UHFFFAOYSA-N
XLogP2.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane?
The IUPAC name of 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane (CID 144668209) is 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane.
What is the SMILES notation for 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane?
The canonical SMILES for 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane is CC.CC1=NNC(C)N1c1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane?
The InChIKey is ZXZBENZDXPSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.C2H6/c1-8-11-12-9(2)13(8)10-6-4-3-5-7-10;1-2/h3-8,11H,1-2H3;1-2H3.
What are the key properties of 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane?
3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane has a molecular weight of 205.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane is sourced from PubChem (CID 144668209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).