ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate

C16H19N5O2 — CID 102188838

IUPACethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCCCNc1nc2c(C(=O)OCC)nnn2c2ccccc12
InChIInChI=1S/C16H19N5O2/c1-3-5-10-17-14-11-8-6-7-9-12(11)21-15(18-14)13(19-20-21)16(22)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyKAAIDJPTSHIZIQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.67
Rot. Bonds6

About ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 102188838) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID102188838
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nameethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCCCNc1nc2c(C(=O)OCC)nnn2c2ccccc12
InChIInChI=1S/C16H19N5O2/c1-3-5-10-17-14-11-8-6-7-9-12(11)21-15(18-14)13(19-20-21)16(22)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyKAAIDJPTSHIZIQ-UHFFFAOYSA-N
XLogP2.67
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate (CID 102188838) is ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate is CCCCNc1nc2c(C(=O)OCC)nnn2c2ccccc12.
What is the InChIKey of ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is KAAIDJPTSHIZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-5-10-17-14-11-8-6-7-9-12(11)21-15(18-14)13(19-20-21)16(22)23-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylamino)triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 102188838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).