[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate

C17H20N6O2 — CID 99795614

IUPAC[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(C(C)(C)C)nn1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H20N6O2/c1-12(13-5-7-14(8-6-13)22-11-18-10-19-22)25-16(24)15-9-23(21-20-15)17(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyQIALXUCBDSOFRZ-GFCCVEGCSA-N
MW340.39 g/mol
LogP2.53
Rot. Bonds4

About [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate

[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate (PubChem CID 99795614) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
PubChem CID99795614
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1cn(C(C)(C)C)nn1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H20N6O2/c1-12(13-5-7-14(8-6-13)22-11-18-10-19-22)25-16(24)15-9-23(21-20-15)17(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyQIALXUCBDSOFRZ-GFCCVEGCSA-N
XLogP2.53
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
CID 97235298
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 1489087
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate?
The IUPAC name of [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate (CID 99795614) is [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate?
The canonical SMILES for [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate is C[C@@H](OC(=O)c1cn(C(C)(C)C)nn1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate?
The InChIKey is QIALXUCBDSOFRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12(13-5-7-14(8-6-13)22-11-18-10-19-22)25-16(24)15-9-23(21-20-15)17(2,3)4/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate?
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate is sourced from PubChem (CID 99795614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).