Chemical ID: 4456122

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)C)C(C(C)C)NC(=O)c3ccccc3
Chemical ID:
4456122
Name [?]:
N-[1-[5-[(2,4-dimethylphenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-methyl-propyl]benzamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)C)C(C(C)C)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H31N5O2S/c1-6-30-23(22(16(2)3)27-24(32)19-10-8-7-9-11-19)28-29-25(30)33-15-21(31)26-20-13-12-17(4)14-18(20)5/h7-14,16,22H,6,15H2,1-5H3,(H,26,31)(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,23,24,20,19,2,31,30,32,29,33,15,14,17,9,22,16,18,28,13,10,21,4,26,7,12,25,5,6,3,11,27,8/E:(2,3)(8,9)(10,11)/rA:33cCCNCNNCSCCONCCCCCCCCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H31N5O2S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:14.7816
Area:732.171
Solvation:-3.52263
Coulombic:-56.6094
Bond Count [?]
All:35
Single:25
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:465.612
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:5.97
LogP (Chemaxon):3.98

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Descriptor Annotations

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