Chemical ID: 5472064

COc1ccc(cc1)CNc2nc(nn2S(=O)(=O)c3ccccc3)c4cccnc4
Chemical ID:
5472064
Name [?]:
N-[(4-methoxyphenyl)methyl]-2-phenylsulfonyl-5-(3-pyridyl)-1,2,4-triazol-3-amine
SMILES [?]:
COc1ccc(cc1)CNc2nc(nn2S(=O)(=O)c3ccccc3)c4cccnc4
InChi [?]:
InChI=1/C21H19N5O3S/c1-29-18-11-9-16(10-12-18)14-23-21-24-20(17-6-5-13-22-15-17)25-26(21)30(27,28)19-7-3-2-4-8-19/h2-13,15H,14H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,27,26,20,24,5,7,4,8,28,9,30,6,25,3,19,13,11,29,10,12,14,15,17,18,2,16/E:(3,4)(7,8)(9,10)(11,12)(27,28)/CRV:30.6/rA:30nCOCCCCCCCNCNCNNSOOCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s13;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N5O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.923
Area:642.17
Solvation:-4.1312
Coulombic:-41.7644
Bond Count [?]
All:33
Single:20
Double:13
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:421.473
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.21
LogP (Chemaxon):4.19

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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