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Chemical ID: 5297245

Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)F

Chemical ID:

5297245

Name [?]:

3-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(m-tolyl)-1,2,4-triazole

SMILES [?]:

Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C23H20FN3OS/c1-16-4-3-5-18(14-16)22-25-26-23(29-15-17-6-8-19(24)9-7-17)27(22)20-10-12-21(28-2)13-11-20/h3-14H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,4,3,5,24,28,25,27,14,18,15,17,7,22,2,23,6,26,13,16,8,11,29,9,10,12,19,21/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCNNCNCCCCCCOCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀FN₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7134
Area:	617.191
Solvation:	-3.71642
Coulombic:	-26.7287

Bond Count [?]

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

Chemical Properties

Molecular Weight:	405.489
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.58
LogP (Chemaxon):	5.97

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

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

Chemical Mix	Source	External ID	Descriptor	Value