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Chemical ID: 5299887

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)C

Chemical ID:

5299887

Name [?]:

2-[[4-allyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)C

InChi [?]:

InChI=1/C25H30N4O2S/c1-5-15-29-23(16-31-22-13-7-18(3)8-14-22)27-28-25(29)32-17-24(30)26-21-11-9-20(10-12-21)19(4)6-2/h5,7-14,19H,1,6,15-17H2,2-4H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:23,1,32,4,22,2,28,30,6,10,7,9,27,31,21,24,14,29,3,5,8,26,19,12,16,11,18,17,20,13,25,15/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCCCNCOCSCNNCNCCCCOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0003
Area:	736.362
Solvation:	-4.40871
Coulombic:	-43.3609

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	450.597
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.24
LogP (Chemaxon):	5.59

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