(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone

C18H21N7O2 — CID 162748737

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCCOc1ccc2c(C3CCN(C(=O)c4nc(N)n[nH]4)CC3)ncnc2c1
InChIInChI=1S/C18H21N7O2/c1-2-27-12-3-4-13-14(9-12)20-10-21-15(13)11-5-7-25(8-6-11)17(26)16-22-18(19)24-23-16/h3-4,9-11H,2,5-8H2,1H3,(H3,19,22,23,24)
InChIKeyCOPIIJPXYNIRMM-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.75
Rot. Bonds4

About (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone

(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone (PubChem CID 162748737) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone
PubChem CID162748737
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone
SMILESCCOc1ccc2c(C3CCN(C(=O)c4nc(N)n[nH]4)CC3)ncnc2c1
InChIInChI=1S/C18H21N7O2/c1-2-27-12-3-4-13-14(9-12)20-10-21-15(13)11-5-7-25(8-6-11)17(26)16-22-18(19)24-23-16/h3-4,9-11H,2,5-8H2,1H3,(H3,19,22,23,24)
InChIKeyCOPIIJPXYNIRMM-UHFFFAOYSA-N
XLogP1.75
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone (CID 162748737) is (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone is CCOc1ccc2c(C3CCN(C(=O)c4nc(N)n[nH]4)CC3)ncnc2c1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
The InChIKey is COPIIJPXYNIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-27-12-3-4-13-14(9-12)20-10-21-15(13)11-5-7-25(8-6-11)17(26)16-22-18(19)24-23-16/h3-4,9-11H,2,5-8H2,1H3,(H3,19,22,23,24).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone has a molecular weight of 367.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-[4-(7-ethoxyquinazolin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162748737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).