1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one

C16H26N4O2 — CID 71928722

IUPAC1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one
SMILESCC(C)(C)c1n[nH]c(C2CN(C(=O)CCC3CC3)CCO2)n1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)15-17-14(18-19-15)12-10-20(8-9-22-12)13(21)7-6-11-4-5-11/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyMNRPVMJUEQVXBC-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one

1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one (PubChem CID 71928722) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one
PubChem CID71928722
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one
SMILESCC(C)(C)c1n[nH]c(C2CN(C(=O)CCC3CC3)CCO2)n1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)15-17-14(18-19-15)12-10-20(8-9-22-12)13(21)7-6-11-4-5-11/h11-12H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyMNRPVMJUEQVXBC-UHFFFAOYSA-N
XLogP2.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one?
The IUPAC name of 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one (CID 71928722) is 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one?
The canonical SMILES for 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one is CC(C)(C)c1n[nH]c(C2CN(C(=O)CCC3CC3)CCO2)n1.
What is the InChIKey of 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one?
The InChIKey is MNRPVMJUEQVXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)15-17-14(18-19-15)12-10-20(8-9-22-12)13(21)7-6-11-4-5-11/h11-12H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one?
1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-cyclopropylpropan-1-one is sourced from PubChem (CID 71928722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).