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Chemical ID: 7293536

c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CCCCCC3)c4ccco4

Chemical ID:

7293536

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CCCCCC3)c4ccco4

InChi [?]:

InChI=1/C22H26N4O2S/c27-20(23-18-11-6-1-2-7-12-18)16-29-22-25-24-21(19-13-8-14-28-19)26(22)15-17-9-4-3-5-10-17/h3-5,8-10,13-14,18H,1-2,6-7,11-12,15-16H2,(H,23,27)

InChi Info:

AuxInfo=1/1/N:21,22,1,2,6,20,23,27,3,5,19,24,26,28,7,14,4,18,25,15,9,12,17,10,11,8,16,29,13/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:29nCCCCCCCNCNNCSCCONCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s21;s22;s18s23;s9;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₂S
All Atoms:	55
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5492
Area:	631.457
Solvation:	-3.23726
Coulombic:	-43.4438

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:	5.77
LogP (Chemaxon):	3.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value