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Chemical ID: 7275918

CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccc(cc3Cl)Cl

Chemical ID:

7275918

Name [?]:

3-(2,4-dichlorophenyl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

SMILES [?]:

CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C17H14Cl2N4O2S/c1-2-22-16(14-8-5-12(18)9-15(14)19)20-21-17(22)26-10-11-3-6-13(7-4-11)23(24)25/h3-9H,2,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,11,15,21,12,14,20,23,9,10,22,13,19,24,4,7,26,25,5,6,3,16,17,18,8/E:(3,4)(6,7)(24,25)/CRV:23.5/rA:26nCCNCNNCSCCCCCCCN+OO-CCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄Cl₂N₄O₂S
All Atoms:	40
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	8.19584
Area:	615.339
Solvation:	-7.18764
Coulombic:	-27.0335

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.29
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.94
LogP (Chemaxon):	5.54

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

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

Chemical Mix	Source	External ID	Descriptor	Value