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Chemical ID: 4454521
Chemical ID:
4454521
Name [?]:
N-(3-chloro-2-methyl-phenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H16ClN5O3S/c1-11-14(19)4-3-5-15(11)20-16(25)10-28-18-22-21-17(23(18)2)12-6-8-13(9-7-12)24(26)27/h3-9H,10H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,19,5,6,4,21,25,22,24,12,2,20,23,7,3,10,17,14,8,9,16,15,18,26,11,27,28,13/E:(6,7)(8,9)(26,27)/CRV:24.5/rA:28nCCCCCCCClNCOCSCNNCNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37525 |
Area: | 632.487 |
Solvation: | -8.43693 |
Coulombic: | -44.7736 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.87 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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