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Chemical ID: 5433453

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])C(C)Oc3ccccc3

Chemical ID:

5433453

Name [?]:

2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])C(C)Oc3ccccc3

InChi [?]:

InChI=1/C20H20N4O4S/c1-3-23-19(14(2)28-17-10-5-4-6-11-17)21-22-20(23)29-13-18(25)15-8-7-9-16(12-15)24(26)27/h4-12,14H,3,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,27,26,28,14,13,15,25,29,17,9,21,12,16,24,10,4,7,5,6,3,18,11,19,20,23,8/E:(5,6)(10,11)(26,27)/CRV:24.5/rA:29cCCNCNNCSCCOCCCCCCN+OO-CCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.23706
Area:	649.385
Solvation:	-9.99756
Coulombic:	-40.094

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	412.463
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.52
LogP (Chemaxon):	3.61

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