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Chemical ID: 5307338

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCc4c(cccc4F)F

Chemical ID:

5307338

Name [?]:

3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCc4c(cccc4F)F

InChi [?]:

InChI=1/C22H17F2N3OS/c1-28-17-12-10-15(11-13-17)21-25-26-22(27(21)16-6-3-2-4-7-16)29-14-18-19(23)8-5-9-20(18)24/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,25,15,19,24,26,5,7,4,8,21,6,14,3,22,23,27,9,12,29,28,10,11,13,2,20/E:(3,4)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:29nCOCCCCCCCNNCNCCCCCCSCCCCCCCFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇F₂N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6176
Area:	598.931
Solvation:	-4.35567
Coulombic:	-29.7067

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.453
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.31
LogP (Chemaxon):	5.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value