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Chemical ID: 4658346
Chemical ID:
4658346
Name [?]:
N-(4-acetylphenyl)-2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILES [?]:
CCC(C(=O)Nc1ccc(cc1)C(=O)C)Sc2nnc(n2C)c3ccc(cc3)N
InChi [?]:
InChI=1/C21H23N5O2S/c1-4-18(20(28)23-17-11-7-14(8-12-17)13(2)27)29-21-25-24-19(26(21)3)15-5-9-16(22)10-6-15/h5-12,18H,4,22H2,1-3H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,15,22,2,24,28,9,11,25,27,8,12,13,10,23,26,7,3,20,4,17,29,6,19,18,21,14,5,16/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCONCCCCCCCOCSCNNCNCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s3;s16;d17;s18;d19;s17s20;s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N5O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8794 |
Area: | 645.615 |
Solvation: | -4.26096 |
Coulombic: | -57.289 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.506 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.2 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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