[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone

C16H25N7O2 — CID 157020052

IUPAC[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCCCC[C@@H]1CN(C(=O)c2nc(-n3cnnc3)n[nH]2)C[C@H](C(C)C)O1
InChIInChI=1S/C16H25N7O2/c1-4-5-6-12-7-22(8-13(25-12)11(2)3)15(24)14-19-16(21-20-14)23-9-17-18-10-23/h9-13H,4-8H2,1-3H3,(H,19,20,21)/t12-,13-/m1/s1
InChIKeyYGVIKLFMODXKSW-CHWSQXEVSA-N
MW347.42 g/mol
LogP1.44
Rot. Bonds6

About [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone

[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone (PubChem CID 157020052) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
PubChem CID157020052
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone
SMILESCCCC[C@@H]1CN(C(=O)c2nc(-n3cnnc3)n[nH]2)C[C@H](C(C)C)O1
InChIInChI=1S/C16H25N7O2/c1-4-5-6-12-7-22(8-13(25-12)11(2)3)15(24)14-19-16(21-20-14)23-9-17-18-10-23/h9-13H,4-8H2,1-3H3,(H,19,20,21)/t12-,13-/m1/s1
InChIKeyYGVIKLFMODXKSW-CHWSQXEVSA-N
XLogP1.44
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The IUPAC name of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone (CID 157020052) is [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone.
What is the SMILES notation for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The canonical SMILES for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone is CCCC[C@@H]1CN(C(=O)c2nc(-n3cnnc3)n[nH]2)C[C@H](C(C)C)O1.
What is the InChIKey of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
The InChIKey is YGVIKLFMODXKSW-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-4-5-6-12-7-22(8-13(25-12)11(2)3)15(24)14-19-16(21-20-14)23-9-17-18-10-23/h9-13H,4-8H2,1-3H3,(H,19,20,21)/t12-,13-/m1/s1.
What are the key properties of [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone?
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-[3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazol-5-yl]methanone is sourced from PubChem (CID 157020052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).