Chemical ID: 6443534

CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])C
Chemical ID:
6443534
Name [?]:
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C14H17N5O3S/c1-4-18-10(3)16-17-14(18)23-8-13(20)15-12-7-11(19(21)22)6-5-9(12)2/h5-7H,4,8H2,1-3H3,(H,15,20)
InChi Info:
AuxInfo=1/1/N:1,19,23,2,17,16,14,9,18,4,15,13,10,7,12,5,6,3,20,11,21,22,8/E:(21,22)/CRV:19.5/rA:23nCCNCNNCSCCONCCCCCCCN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17N5O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:5.94543
Area:547.704
Solvation:-7.74717
Coulombic:-42.513
Bond Count [?]
All:24
Single:17
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:335.383
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.23
LogP (Chemaxon):1.4

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Descriptor Annotations

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