Chemical ID: 7215787

Cc1c(c(n(n1)CCc2nnc(n2C)SCC(=O)NCC=C)C)[N+](=O)[O-]
Chemical ID:
7215787
Name [?]:
N-allyl-2-[[5-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1c(c(n(n1)CCc2nnc(n2C)SCC(=O)NCC=C)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H21N7O3S/c1-5-7-16-13(23)9-26-15-18-17-12(20(15)4)6-8-21-11(3)14(22(24)25)10(2)19-21/h5H,1,6-9H2,2-4H3,(H,16,23)
InChi Info:
AuxInfo=1/1/N:22,1,23,14,21,8,20,7,16,2,4,9,17,3,12,19,10,11,6,13,5,24,18,25,26,15/E:(24,25)/CRV:22.5/rA:26nCCCCNNCCCNNCNCSCCONCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s17;s19;s20;d21;s4;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21N7O3S
All Atoms:47
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.28985
Area:627.361
Solvation:-8.39417
Coulombic:-49.8235
Bond Count [?]
All:27
Single:20
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:379.439
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.55
LogP (Chemaxon):0.22

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Descriptor Annotations

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