[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone

C16H19N7O2 — CID 96996923

IUPAC[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone
SMILESCCc1nc([C@H]2CN(C(=O)c3ccc4c(c3)nnn4C)CCO2)n[nH]1
InChIInChI=1S/C16H19N7O2/c1-3-14-17-15(20-19-14)13-9-23(6-7-25-13)16(24)10-4-5-12-11(8-10)18-21-22(12)2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,19,20)/t13-/m1/s1
InChIKeyYSEXPDBVJHZJII-CYBMUJFWSA-N
MW341.38 g/mol
LogP0.86
Rot. Bonds3

About [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone

[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone (PubChem CID 96996923) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone
PubChem CID96996923
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone
SMILESCCc1nc([C@H]2CN(C(=O)c3ccc4c(c3)nnn4C)CCO2)n[nH]1
InChIInChI=1S/C16H19N7O2/c1-3-14-17-15(20-19-14)13-9-23(6-7-25-13)16(24)10-4-5-12-11(8-10)18-21-22(12)2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,19,20)/t13-/m1/s1
InChIKeyYSEXPDBVJHZJII-CYBMUJFWSA-N
XLogP0.86
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone?
The IUPAC name of [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone (CID 96996923) is [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone is CCc1nc([C@H]2CN(C(=O)c3ccc4c(c3)nnn4C)CCO2)n[nH]1.
What is the InChIKey of [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone?
The InChIKey is YSEXPDBVJHZJII-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-3-14-17-15(20-19-14)13-9-23(6-7-25-13)16(24)10-4-5-12-11(8-10)18-21-22(12)2/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,17,19,20)/t13-/m1/s1.
What are the key properties of [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone?
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone has a molecular weight of 341.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1-methylbenzotriazol-5-yl)methanone is sourced from PubChem (CID 96996923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).