(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate

C16H18N6O2 — CID 100613228

IUPAC(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate
SMILESCC(C)(C)n1cc(C(=O)OCc2ncn(-c3ccccc3)n2)nn1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)22-9-13(18-20-22)15(23)24-10-14-17-11-21(19-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyCROKLWFGVLZGGH-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.97
Rot. Bonds4

About (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate

(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate (PubChem CID 100613228) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate.

Molecular Properties

Compound Name(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate
PubChem CID100613228
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate
SMILESCC(C)(C)n1cc(C(=O)OCc2ncn(-c3ccccc3)n2)nn1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)22-9-13(18-20-22)15(23)24-10-14-17-11-21(19-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyCROKLWFGVLZGGH-UHFFFAOYSA-N
XLogP1.97
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate?
The IUPAC name of (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate (CID 100613228) is (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate.
What is the SMILES notation for (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate?
The canonical SMILES for (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate is CC(C)(C)n1cc(C(=O)OCc2ncn(-c3ccccc3)n2)nn1.
What is the InChIKey of (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate?
The InChIKey is CROKLWFGVLZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-16(2,3)22-9-13(18-20-22)15(23)24-10-14-17-11-21(19-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate?
(1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-1,2,4-triazol-3-yl)methyl 1-tert-butyltriazole-4-carboxylate is sourced from PubChem (CID 100613228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).