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Chemical ID: 6592481

COc1ccc(cc1OC)Cc2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cc4F)Cl

Chemical ID:

6592481

Name [?]:

N-(4-chloro-2-fluoro-phenyl)-2-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COc1ccc(cc1OC)Cc2nnc(n2C3CCCCC3)SCC(=O)Nc4ccc(cc4F)Cl

InChi [?]:

InChI=1/C25H28ClFN4O3S/c1-33-21-11-8-16(12-22(21)34-2)13-23-29-30-25(31(23)18-6-4-3-5-7-18)35-15-24(32)28-20-10-9-17(26)14-19(20)27/h8-12,14,18H,3-7,13,15H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,10,20,19,21,18,22,5,30,29,4,7,11,32,24,6,31,17,33,28,3,8,12,25,15,35,34,27,13,14,16,26,2,9,23/E:(4,5)(6,7)/rA:35nCOCCCCCCOCCCNNCNCCCCCCSCCONCCCCCCFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈ClFN₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1394
Area:	725.729
Solvation:	-7.00386
Coulombic:	-50.6968

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	519.032
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.52
LogP (Chemaxon):	4.22

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