Chemical ID: 4788813

CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccccc3Cl
Chemical ID:
4788813
Name [?]:
3-(2-chlorophenyl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccccc3Cl
InChi [?]:
InChI=1/C17H15ClN4O2S/c1-2-21-16(14-5-3-4-6-15(14)18)19-20-17(21)25-11-12-7-9-13(10-8-12)22(23)24/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,20,23,11,15,12,14,9,10,13,19,24,4,7,25,5,6,3,16,17,18,8/E:(7,8)(9,10)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCN+OO-CCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15ClN4O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.44744
Area:580.847
Solvation:-7.07373
Coulombic:-27.3706
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:374.845
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.32
LogP (Chemaxon):5.02

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Descriptor Annotations

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