(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate

C17H20N6O2 — CID 166193097

IUPAC(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2cc(C(=O)OCc3nc(C(C)(C)C)n[nH]3)nn2)c1
InChIInChI=1S/C17H20N6O2/c1-11-6-5-7-12(8-11)23-9-13(19-22-23)15(24)25-10-14-18-16(21-20-14)17(2,3)4/h5-9H,10H2,1-4H3,(H,18,20,21)
InChIKeyKHJOLEGKDDAEGR-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.35
Rot. Bonds4

About (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate

(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate (PubChem CID 166193097) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate
PubChem CID166193097
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate
SMILESCc1cccc(-n2cc(C(=O)OCc3nc(C(C)(C)C)n[nH]3)nn2)c1
InChIInChI=1S/C17H20N6O2/c1-11-6-5-7-12(8-11)23-9-13(19-22-23)15(24)25-10-14-18-16(21-20-14)17(2,3)4/h5-9H,10H2,1-4H3,(H,18,20,21)
InChIKeyKHJOLEGKDDAEGR-UHFFFAOYSA-N
XLogP2.35
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate?
The IUPAC name of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate (CID 166193097) is (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate is Cc1cccc(-n2cc(C(=O)OCc3nc(C(C)(C)C)n[nH]3)nn2)c1.
What is the InChIKey of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate?
The InChIKey is KHJOLEGKDDAEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11-6-5-7-12(8-11)23-9-13(19-22-23)15(24)25-10-14-18-16(21-20-14)17(2,3)4/h5-9H,10H2,1-4H3,(H,18,20,21).
What are the key properties of (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate?
(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl 1-(3-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 166193097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).