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

C13H17N3O2 — CID 144636551

IUPACethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCC.COC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C11H11N3O2.C2H6/c1-8-3-5-9(6-4-8)14-7-12-10(13-14)11(15)16-2;1-2/h3-7H,1-2H3;1-2H3
InChIKeyNMNDGWQTPNFWKJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.39
Rot. Bonds2

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

ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 144636551) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
PubChem CID144636551
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCC.COC(=O)c1ncn(-c2ccc(C)cc2)n1
InChIInChI=1S/C11H11N3O2.C2H6/c1-8-3-5-9(6-4-8)14-7-12-10(13-14)11(15)16-2;1-2/h3-7H,1-2H3;1-2H3
InChIKeyNMNDGWQTPNFWKJ-UHFFFAOYSA-N
XLogP2.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate (CID 144636551) is ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate is CC.COC(=O)c1ncn(-c2ccc(C)cc2)n1.
What is the InChIKey of ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is NMNDGWQTPNFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C2H6/c1-8-3-5-9(6-4-8)14-7-12-10(13-14)11(15)16-2;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate?
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 144636551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).