(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone

C15H24N4O — CID 164642007

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2ncn(C(C)(C)C)n2)[C@H]1C1CC1
InChIInChI=1S/C15H24N4O/c1-14(2,3)19-9-16-12(17-19)13(20)18-8-15(4,5)11(18)10-6-7-10/h9-11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyKHRUXFKFZGCXGT-NSHDSACASA-N
MW276.38 g/mol
LogP2.29
Rot. Bonds2

About (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone (PubChem CID 164642007) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone
PubChem CID164642007
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)c2ncn(C(C)(C)C)n2)[C@H]1C1CC1
InChIInChI=1S/C15H24N4O/c1-14(2,3)19-9-16-12(17-19)13(20)18-8-15(4,5)11(18)10-6-7-10/h9-11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyKHRUXFKFZGCXGT-NSHDSACASA-N
XLogP2.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone with MolForge

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Related Compounds

2-(3-tert-butyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 132308630
N-[[(1S)-2,2-dimethylcyclopropyl]methyl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 164638821
1-[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 171732445
(3-Methylazetidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 126999610
(3-Cyclopropylpiperidin-1-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 128455359
(1-Tert-butyl-1,2,4-triazol-3-yl)-(2-cyclopropyl-3,3-dimethylazetidin-1-yl)methanone
CID 128473009
[7-(2-Methylpropyl)-2,7-diazaspiro[3.4]octan-2-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131683945
2-Methyl-1-[2-(1-methyl-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
CID 131684142
N-[6-(1-methyl-1,2,4-triazole-3-carbonyl)-6-azaspiro[3.4]octan-2-yl]cyclopropanecarboxamide
CID 131687243
[2-(Dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131687286
(1-Tert-butyl-1,2,4-triazol-3-yl)-(2,2-dipropylpyrrolidin-1-yl)methanone
CID 132395172
(1-Tert-butyl-1,2,4-triazol-3-yl)-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]methanone
CID 137875097

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone (CID 164642007) is (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone is CC1(C)CN(C(=O)c2ncn(C(C)(C)C)n2)[C@H]1C1CC1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone?
The InChIKey is KHRUXFKFZGCXGT-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N4O/c1-14(2,3)19-9-16-12(17-19)13(20)18-8-15(4,5)11(18)10-6-7-10/h9-11H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone has a molecular weight of 276.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S)-2-cyclopropyl-3,3-dimethylazetidin-1-yl]methanone is sourced from PubChem (CID 164642007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).