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Chemical ID: 5891123

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)C4CCC4

Chemical ID:

5891123

Name [?]:

N-[1-[4-(4-nitrophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]cyclobutanecarboxamide

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3)[N+](=O)[O-])C(C)NC(=O)C4CCC4

InChi [?]:

InChI=1/C23H25N5O3S/c1-15-6-3-4-7-18(15)14-32-23-26-25-21(16(2)24-22(29)17-8-5-9-17)27(23)19-10-12-20(13-11-19)28(30)31/h3-4,6-7,10-13,16-17H,5,8-9,14H2,1-2H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,25,4,5,31,3,6,30,32,16,20,17,19,8,2,24,29,7,15,18,13,27,10,26,12,11,14,21,28,22,23,9/E:(8,9)(10,11)(12,13)(30,31)/CRV:28.5/rA:32cCCCCCCCCSCNNCNCCCCCCN+OO-CCNCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s13;s24;s24;s26;d27;s27;s29;s30;s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	9.63993
Area:	704.625
Solvation:	-7.9757
Coulombic:	-46.3469

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.543
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.03
LogP (Chemaxon):	4.57

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