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Chemical ID: 5893236

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])CNC(=O)CCC4CCCC4

Chemical ID:

5893236

Name [?]:

3-cyclopentyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]propanamide

SMILES [?]:

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])CNC(=O)CCC4CCCC4

InChi [?]:

InChI=1/C25H29N5O4S/c1-34-22-8-4-7-19(15-22)17-35-25-28-27-23(16-26-24(31)14-9-18-5-2-3-6-18)29(25)20-10-12-21(13-11-20)30(32)33/h4,7-8,10-13,15,18H,2-3,5-6,9,14,16-17H2,1H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,33,34,5,32,35,6,4,30,17,21,18,20,29,8,25,9,31,7,16,19,3,14,27,11,26,13,12,15,22,28,23,24,2,10/E:(2,3)(5,6)(10,11)(12,13)(32,33)/CRV:30.5/rA:35nCOCCCCCCCSCNNCNCCCCCCN+OO-CNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;d27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85918
Area:	781.61
Solvation:	-9.68106
Coulombic:	-52.5248

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	495.595
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.9
LogP (Chemaxon):	4.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value