Chemical ID: 3847691

Cc1ccc(cc1Cl)NCc2nnc(n2c3ccc(cc3)OC)SCC#N
Chemical ID:
3847691
Name [?]:
2-[[5-[(3-chloro-4-methyl-phenyl)aminomethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILES [?]:
Cc1ccc(cc1Cl)NCc2nnc(n2c3ccc(cc3)OC)SCC#N
InChi [?]:
InChI=1/C19H18ClN5OS/c1-13-3-4-14(11-17(13)20)22-12-18-23-24-19(27-10-9-21)25(18)15-5-7-16(26-2)8-6-15/h3-8,11,22H,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,3,4,17,21,18,20,26,25,6,10,2,5,16,19,7,11,14,8,27,9,12,13,15,22,24/E:(5,6)(7,8)/rA:27nCCCCCCCClNCCNNCNCCCCCCOCSCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18ClN5OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.0305
Area:640.558
Solvation:-3.98347
Coulombic:-34.1088
Bond Count [?]
All:29
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:399.898
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.03
LogP (Chemaxon):3.56

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Descriptor Annotations

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