Chemical ID: 6443432

CCn1c(nnc1SCc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]
Chemical ID:
6443432
Name [?]:
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(4-nitrophenyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15ClN4O2S/c1-2-21-16(13-5-9-15(10-6-13)22(23)24)19-20-17(21)25-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,15,18,22,12,14,19,21,9,10,17,13,20,4,7,16,5,6,3,23,24,25,8/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCClCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15ClN4O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:7.60775
Area:588.856
Solvation:-7.11366
Coulombic:-26.9154
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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