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Chemical ID: 7334169

CCC(CC)n1c(nnc1SCC(=O)Nc2ccc3c(c2)CCC3)COc4ccccc4Cl

Chemical ID:

7334169

Name [?]:

2-[[5-[(2-chlorophenoxy)methyl]-4-(1-ethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-indan-5-yl-acetamide

SMILES [?]:

CCC(CC)n1c(nnc1SCC(=O)Nc2ccc3c(c2)CCC3)COc4ccccc4Cl

InChi [?]:

InChI=1/C25H29ClN4O2S/c1-3-20(4-2)30-23(15-32-22-11-6-5-10-21(22)26)28-29-25(30)33-16-24(31)27-19-13-12-17-8-7-9-18(17)14-19/h5-6,10-14,20H,3-4,7-9,15-16H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,30,29,23,24,22,31,28,18,17,21,25,12,19,20,16,3,32,27,7,13,10,33,15,8,9,6,14,26,11/E:(1,2)(3,4)/rA:33nCCCCCNCNNCSCCONCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s7;s25;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉ClN₄O₂S
All Atoms:	62
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6523
Area:	722.898
Solvation:	-4.42019
Coulombic:	-42.068

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.042
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.33
LogP (Chemaxon):	5.83

Name Annotations

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

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