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Chemical ID: 4486637

Chemical ID:

4486637

Name [?]:

[5-amino-3-(3-pyridyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)-methanone

SMILES [?]:

COc1ccccc1C(=O)n2c(nc(n2)c3cccnc3)N

InChi [?]:

InChI=1/C15H13N5O2/c1-22-12-7-3-2-6-11(12)14(21)20-15(16)18-13(19-20)10-5-4-8-17-9-10/h2-9H,1H3,(H2,16,18,19)

InChi Info:

AuxInfo=1/1/N:1,6,5,18,17,7,4,19,21,16,8,3,14,9,12,22,20,13,15,11,10,2/rA:22nCOCCCCCCCONCNCNCCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;d12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃N₅O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.22325
Area:	478.647
Solvation:	-3.74293
Coulombic:	-52.1314

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.296
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.25
LogP (Chemaxon):	2.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value