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Chemical ID: 5427733

CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc(c(c4)Cl)F

Chemical ID:

5427733

Name [?]:

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluoro-phenyl)-acetamide

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc(c(c4)Cl)F

InChi [?]:

InChI=1/C27H26ClFN4OS/c1-27(2,3)20-11-9-19(10-12-20)25-31-32-26(33(25)16-18-7-5-4-6-8-18)35-17-24(34)30-21-13-14-23(29)22(28)15-21/h4-15H,16-17H2,1-3H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,3,4,20,19,21,18,22,7,9,6,10,29,30,33,16,24,17,8,5,28,32,31,25,11,14,2,34,35,27,12,13,15,26,23/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:35nCCCCCCCCCCCNNCNCCCCCCCSCCONCCCCCCClF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆ClFN₄OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5775
Area:	741.924
Solvation:	-3.97063
Coulombic:	-40.1624

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	509.039
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.84
LogP (Chemaxon):	7.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value