Chemical ID: 7215539

CCn1c(nnc1SCC(=O)NCC=C)CCn2c(c(c(n2)C)Br)C
Chemical ID:
7215539
Name [?]:
N-allyl-2-[[5-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCC=C)CCn2c(c(c(n2)C)Br)C
InChi [?]:
InChI=1/C16H23BrN6OS/c1-5-8-18-14(24)10-25-16-20-19-13(22(16)6-2)7-9-23-12(4)15(17)11(3)21-23/h5H,1,6-10H2,2-4H3,(H,18,24)
InChi Info:
AuxInfo=1/1/N:15,1,23,25,14,2,16,13,17,9,21,19,4,10,20,7,24,12,5,6,22,3,18,11,8/rA:25nCCNCNNCSCCONCCCCCNCCCNCBrC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s4;s16;s17;s18;d19;s20;s18d21;s21;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H23BrN6OS
All Atoms:48
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.4308
Area:630.077
Solvation:-3.32117
Coulombic:-36.6658
Bond Count [?]
All:26
Single:20
Double:6
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:427.364
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.6
LogP (Chemaxon):1.4

Name Annotations

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Descriptor Annotations

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