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Chemical ID: 7248035

COc1ccc(cc1F)CSc2nnc(n2c3ccccc3)c4ccc5c(c4)OCO5

Chemical ID:

7248035

Name [?]:

3-benzo[1,3]dioxol-5-yl-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1F)CSc2nnc(n2c3ccccc3)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C23H18FN3O3S/c1-28-19-9-7-15(11-18(19)24)13-31-23-26-25-22(27(23)17-5-3-2-4-6-17)16-8-10-20-21(12-16)30-14-29-20/h2-12H,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,5,24,4,25,7,28,10,30,6,23,17,8,3,26,27,15,12,9,14,13,16,2,31,29,11/E:(3,4)(5,6)/rA:31nCOCCCCCCFCSCNNCNCCCCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈FN₃O₃S
All Atoms:	49
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.16
Area:	634.174
Solvation:	-5.69432
Coulombic:	-42.0245

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.472
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.9
LogP (Chemaxon):	5.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value