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Chemical ID: 5145238

c1ccc2c(c1)cccc2NC(=O)CSc3nnc(n3CC4CCCO4)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

5145238

Name [?]:

N-(1-naphthyl)-2-[[5-(4-nitrophenyl)-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

c1ccc2c(c1)cccc2NC(=O)CSc3nnc(n3CC4CCCO4)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N5O4S/c31-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-35-25-28-27-24(29(25)15-20-7-4-14-34-20)18-10-12-19(13-11-18)30(32)33/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,2,8,24,6,7,23,3,9,28,32,29,31,25,21,14,5,27,30,22,4,10,12,19,16,11,18,17,20,33,13,34,35,26,15/E:(10,11)(12,13)(32,33)/CRV:30.5/rA:35cCCCCCCCCCCNCOCSCNNCNCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s22s25;s19;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₅O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	7.67825
Area:	718.025
Solvation:	-10.2724
Coulombic:	-52.9245

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.547
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.92
LogP (Chemaxon):	4.48

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