ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole

C12H17N3 — CID 143974565

IUPACethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCC.Cc1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C10H11N3.C2H6/c1-7-3-5-9(6-4-7)10-11-8(2)12-13-10;1-2/h3-6H,1-2H3,(H,11,12,13);1-2H3
InChIKeyCDSFYZFPCRVANC-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.11
Rot. Bonds1

About ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole

ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 143974565) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID143974565
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Nameethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCC.Cc1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C10H11N3.C2H6/c1-7-3-5-9(6-4-7)10-11-8(2)12-13-10;1-2/h3-6H,1-2H3,(H,11,12,13);1-2H3
InChIKeyCDSFYZFPCRVANC-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole (CID 143974565) is ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole is CC.Cc1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is CDSFYZFPCRVANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C2H6/c1-7-3-5-9(6-4-7)10-11-8(2)12-13-10;1-2/h3-6H,1-2H3,(H,11,12,13);1-2H3.
What are the key properties of ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole?
ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 143974565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).