Chemical ID: 7215555

CCn1c(nnc1SCC(=O)NCC(C)C)CCn2c(c(c(n2)C)Br)C
Chemical ID:
7215555
Name [?]:
2-[[5-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-isobutyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)NCC(C)C)CCn2c(c(c(n2)C)Br)C
InChi [?]:
InChI=1/C17H27BrN6OS/c1-6-23-14(7-8-24-13(5)16(18)12(4)22-24)20-21-17(23)26-10-15(25)19-9-11(2)3/h11H,6-10H2,1-5H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:1,15,16,24,26,2,17,18,13,9,14,22,20,4,10,21,7,25,12,5,6,23,3,19,11,8/E:(2,3)/rA:26nCCNCNNCSCCONCCCCCCNCCCNCBrC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s14;s4;s17;s18;s19;d20;s21;s19d22;s22;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H27BrN6OS
All Atoms:53
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:13.0613
Area:653.379
Solvation:-3.27321
Coulombic:-35.7832
Bond Count [?]
All:27
Single:22
Double:5
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:443.406
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.06
LogP (Chemaxon):1.87

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Descriptor Annotations

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