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Chemical ID: 5891136

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC

Chemical ID:

5891136

Name [?]:

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

SMILES [?]:

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC

InChi [?]:

InChI=1/C21H23N5O4S/c1-4-19(27)22-14(2)20-23-24-21(31-13-15-6-5-7-18(12-15)30-3)25(20)16-8-10-17(11-9-16)26(28)29/h5-12,14H,4,13H2,1-3H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,7,31,2,26,25,27,14,18,15,17,29,23,6,24,13,16,28,3,8,11,5,9,10,12,19,4,20,21,30,22/E:(8,9)(10,11)(28,29)/CRV:26.5/rA:31cCCCONCCCNNCNCCCCCCN+OO-SCCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s11;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.87562
Area:	692.16
Solvation:	-9.42838
Coulombic:	-52.1227

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	441.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.99
LogP (Chemaxon):	3.4

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