Chemical ID: 7318496

CC(C(=O)NC1CCCCC1)Sc2nnc(n2CC=C)c3ccccc3
Chemical ID:
7318496
Name [?]:
2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-propanamide
SMILES [?]:
CC(C(=O)NC1CCCCC1)Sc2nnc(n2CC=C)c3ccccc3
InChi [?]:
InChI=1/C20H26N4OS/c1-3-14-24-18(16-10-6-4-7-11-16)22-23-20(24)26-15(2)19(25)21-17-12-8-5-9-13-17/h3-4,6-7,10-11,15,17H,1,5,8-9,12-14H2,2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:20,1,19,24,9,23,25,8,10,22,26,7,11,18,2,21,6,16,3,13,5,15,14,17,4,12/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCCONCCCCCCSCNNCNCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H26N4OS
All Atoms:52
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:12.5772
Area:596.854
Solvation:-2.34411
Coulombic:-37.6031
Bond Count [?]
All:28
Single:21
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:370.513
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.7
LogP (Chemaxon):4.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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