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Chemical ID: 5891152

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)CCC4CCCC4

Chemical ID:

5891152

Name [?]:

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

SMILES [?]:

CC(c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC)NC(=O)CCC4CCCC4

InChi [?]:

InChI=1/C26H31N5O4S/c1-18(27-24(32)15-10-19-6-3-4-7-19)25-28-29-26(36-17-20-8-5-9-23(16-20)35-2)30(25)21-11-13-22(14-12-21)31(33)34/h5,8-9,11-14,16,18-19H,3-4,6-7,10,15,17H2,1-2H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,26,34,35,21,33,36,20,22,31,9,13,10,12,30,24,18,2,32,19,8,11,23,28,3,6,27,4,5,7,14,29,15,16,25,17/E:(3,4)(6,7)(11,12)(13,14)(33,34)/CRV:31.5/rA:36cCCCNNCNCCCCCCN+OO-SCCCCCCCOCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s2;s27;d28;s28;s30;s31;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₅O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4621
Area:	794.757
Solvation:	-9.40678
Coulombic:	-53.2461

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.622
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.43
LogP (Chemaxon):	4.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value