Chemical ID: 7449209

CC(C)n1c(nnc1S)c2[nH]c(=O)c3ccccc3n2
Chemical ID:
7449209
Name [?]:
2-(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
SMILES [?]:
CC(C)n1c(nnc1S)c2[nH]c(=O)c3ccccc3n2
InChi [?]:
InChI=1/C13H13N5OS/c1-7(2)18-11(16-17-13(18)20)10-14-9-6-4-3-5-8(9)12(19)15-10/h3-7H,1-2H3,(H,17,20)(H,14,15,19)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,2,14,19,10,5,12,8,20,11,6,7,4,13,9/E:(1,2)/rA:20nCCCNCNNCSCNCOCCCCCCN/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s5;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;d10s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N5OS
All Atoms:33
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.34179
Area:452.079
Solvation:-1.96018
Coulombic:-42.3759
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:287.341
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.26
LogP (Chemaxon):1.93

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