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Chemical ID: 7296188

CC1CCCCC1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccco4

Chemical ID:

7296188

Name [?]:

2-[[4-benzyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)-acetamide

SMILES [?]:

CC1CCCCC1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccco4

InChi [?]:

InChI=1/C22H26N4O2S/c1-16-8-5-6-11-18(16)23-20(27)15-29-22-25-24-21(19-12-7-13-28-19)26(22)14-17-9-3-2-4-10-17/h2-4,7,9-10,12-13,16,18H,5-6,8,11,14-15H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,4,5,27,3,20,24,6,26,28,18,11,2,19,7,25,9,16,13,8,15,14,17,10,29,12/E:(3,4)(9,10)/rA:29cCCCCCCCNCOCSCNNCNCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S
All Atoms:	55
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	12.628
Area:	633.006
Solvation:	-3.19718
Coulombic:	-43.3901

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.534
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.5
LogP (Chemaxon):	3.85

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