(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone

C22H30N4O — CID 86961357

IUPAC(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-8-7-14-25(15-13-17)21(27)19-23-20(16-11-12-16)26(24-19)18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3
InChIKeyMFSPXXSRHHUJEB-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.43
Rot. Bonds3

About (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone

(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 86961357) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone
PubChem CID86961357
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-8-7-14-25(15-13-17)21(27)19-23-20(16-11-12-16)26(24-19)18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3
InChIKeyMFSPXXSRHHUJEB-UHFFFAOYSA-N
XLogP4.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone (CID 86961357) is (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone is CC(C)(C)C1CCCN(C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is MFSPXXSRHHUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(2,3)17-8-7-14-25(15-13-17)21(27)19-23-20(16-11-12-16)26(24-19)18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3.
What are the key properties of (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone?
(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 86961357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).