tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate

C19H26N4O3 — CID 167186950

IUPACtert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C19H26N4O3/c1-13-6-14(8-15(7-13)21-17(24)26-18(2,3)4)19(10-25-11-19)9-16-22-20-12-23(16)5/h6-8,12H,9-11H2,1-5H3,(H,21,24)
InChIKeyAXYDGXXUFMGJGA-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate

tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate (PubChem CID 167186950) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate
PubChem CID167186950
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C19H26N4O3/c1-13-6-14(8-15(7-13)21-17(24)26-18(2,3)4)19(10-25-11-19)9-16-22-20-12-23(16)5/h6-8,12H,9-11H2,1-5H3,(H,21,24)
InChIKeyAXYDGXXUFMGJGA-UHFFFAOYSA-N
XLogP2.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate (CID 167186950) is tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate?
The InChIKey is AXYDGXXUFMGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-6-14(8-15(7-13)21-17(24)26-18(2,3)4)19(10-25-11-19)9-16-22-20-12-23(16)5/h6-8,12H,9-11H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate?
tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]carbamate is sourced from PubChem (CID 167186950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).