N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

C21H23N5 — CID 3396363

IUPACN,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCCN(CC)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C21H23N5/c1-3-25(4-2)18-12-10-17(11-13-18)20-14-19(16-8-6-5-7-9-16)24-21-22-15-23-26(20)21/h5-15,20H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyNFQSMPTYVQSMHU-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.18
Rot. Bonds5

About N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline

N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (PubChem CID 3396363) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
PubChem CID3396363
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC NameN,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
SMILESCCN(CC)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C21H23N5/c1-3-25(4-2)18-12-10-17(11-13-18)20-14-19(16-8-6-5-7-9-16)24-21-22-15-23-26(20)21/h5-15,20H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyNFQSMPTYVQSMHU-UHFFFAOYSA-N
XLogP4.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The IUPAC name of N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline (CID 3396363) is N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is CCN(CC)c1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1.
What is the InChIKey of N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
The InChIKey is NFQSMPTYVQSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-3-25(4-2)18-12-10-17(11-13-18)20-14-19(16-8-6-5-7-9-16)24-21-22-15-23-26(20)21/h5-15,20H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline?
N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline has a molecular weight of 345.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline is sourced from PubChem (CID 3396363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).