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Chemical ID: 5887443

COc1cccc(c1)c2nnc(n2c3ccccc3)SCCCC(=O)Nc4ccc(cc4)F

Chemical ID:

5887443

Name [?]:

N-(4-fluorophenyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

SMILES [?]:

COc1cccc(c1)c2nnc(n2c3ccccc3)SCCCC(=O)Nc4ccc(cc4)F

InChi [?]:

InChI=1/C25H23FN4O2S/c1-32-22-10-5-7-18(17-22)24-28-29-25(30(24)21-8-3-2-4-9-21)33-16-6-11-23(31)27-20-14-12-19(26)13-15-20/h2-5,7-10,12-15,17H,6,11,16H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,5,22,6,15,19,4,23,29,31,28,32,21,8,7,30,27,14,3,24,9,12,33,26,10,11,13,25,2,20/E:(3,4)(8,9)(12,13)(14,15)/rA:33nCOCCCCCCCNNCNCCCCCCSCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃FN₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5541
Area:	705.177
Solvation:	-5.07535
Coulombic:	-45.2296

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.54
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.89
LogP (Chemaxon):	5.24

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

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Chemical Mix	Source	External ID	Descriptor	Value