Chemical ID: 3934037

CCn1c(nnc1SCc2ccc(cc2)Cl)c3ccccc3N
Chemical ID:
3934037
Name [?]:
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]aniline
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)Cl)c3ccccc3N
InChi [?]:
InChI=1/C17H17ClN4S/c1-2-22-16(14-5-3-4-6-15(14)19)20-21-17(22)23-11-12-7-9-13(18)10-8-12/h3-10H,2,11,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,20,18,21,11,15,12,14,9,10,13,17,22,4,7,16,23,5,6,3,8/E:(7,8)(9,10)/rA:23nCCNCNNCSCCCCCCCClCCCCCCN/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17ClN4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:12.1743
Area:554.886
Solvation:-1.69785
Coulombic:-32.5549
Bond Count [?]
All:25
Single:17
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:344.863
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:5.73
LogP (Chemaxon):4.28

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Descriptor Annotations

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