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Chemical ID: 6185490

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)F

Chemical ID:

6185490

Name [?]:

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C24H21FN4O2S/c1-31-21-13-9-18(10-14-21)23(30)26-15-22-27-28-24(29(22)20-5-3-2-4-6-20)32-16-17-7-11-19(25)12-8-17/h2-14H,15-16H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,27,31,5,7,28,30,4,8,12,25,26,6,29,18,3,13,9,16,32,11,14,15,17,10,2,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32nCOCCCCCCCONCCNNCNCCCCCCSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁FN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5454
Area:	694.676
Solvation:	-4.82146
Coulombic:	-47.4585

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	448.514
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.32
LogP (Chemaxon):	4.15

Name Annotations

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

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