Chemical ID: 5503499

CC(=C(C#N)C(=O)CSc1nnc(n1C2CCCCC2)c3ccccc3F)N
Chemical ID:
5503499
Name [?]:
3-amino-2-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-but-2-enenitrile
SMILES [?]:
CC(=C(C#N)C(=O)CSc1nnc(n1C2CCCCC2)c3ccccc3F)N
InChi [?]:
InChI=1/C20H22FN5OS/c1-13(23)16(11-22)18(27)12-28-20-25-24-19(15-9-5-6-10-17(15)21)26(20)14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,12,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,23,24,16,20,22,25,4,8,2,15,21,3,26,6,13,10,27,5,28,12,11,14,7,9/E:(3,4)(7,8)/rA:28nCCCCNCOCSCNNCNCCCCCCCCCCCCFN/rB:s1;w2;s3;t4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s18;s15s19;s13;s21;d22;s23;d24;d21s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22FN5OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.338
Area:610.953
Solvation:-3.93577
Coulombic:-43.9663
Bond Count [?]
All:30
Single:22
Double:7
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:399.486
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.39
LogP (Chemaxon):3.04

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Descriptor Annotations

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