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Chemical ID: 7372401

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCc4cccc(c4)[N+](=O)[O-]

Chemical ID:

7372401

Name [?]:

4-cyclohexyl-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCc4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H24N4O3S/c1-29-20-12-10-17(11-13-20)21-23-24-22(25(21)18-7-3-2-4-8-18)30-15-16-6-5-9-19(14-16)26(27)28/h5-6,9-14,18H,2-4,7-8,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,24,23,15,19,25,5,7,4,8,27,21,22,6,14,26,3,9,12,10,11,13,28,29,30,2,20/E:(3,4)(7,8)(10,11)(12,13)(27,28)/CRV:26.5/rA:30nCOCCCCCCCNNCNCCCCCCSCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃S
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.92772
Area:	649.776
Solvation:	-8.31669
Coulombic:	-34.3811

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.517
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.01
LogP (Chemaxon):	5.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value