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Chemical ID: 7275483

Cc1cc(cc(c1O)C)CNC(=O)CSc2nnc(n2CCc3ccccc3)c4ccccc4F

Chemical ID:

7275483

Name [?]:

2-[[5-(2-fluorophenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]acetamide

SMILES [?]:

Cc1cc(cc(c1O)C)CNC(=O)CSc2nnc(n2CCc3ccccc3)c4ccccc4F

InChi [?]:

InChI=1/C27H27FN4O2S/c1-18-14-21(15-19(2)25(18)34)16-29-24(33)17-35-27-31-30-26(22-10-6-7-11-23(22)28)32(27)13-12-20-8-4-3-5-9-20/h3-11,14-15,34H,12-13,16-17H2,1-2H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,9,26,25,27,31,32,24,28,30,33,22,21,3,5,10,14,2,6,23,4,29,34,12,7,19,16,35,11,18,17,20,13,8,15/E:(1,2)(4,5)(8,9)(14,15)(18,19)/rA:35nCCCCCCCOCCNCOCSCNNCNCCCCCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;d24;s25;d26;d23s27;s19;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇FN₄O₂S
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8871
Area:	755.963
Solvation:	-5.012
Coulombic:	-55.5785

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.593
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	6.75
LogP (Chemaxon):	5.73

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