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Chemical ID: 5140166

Cc1cccc(c1)c2nnc(n2c3ccccc3)SCc4ccc(cc4Cl)Cl

Chemical ID:

5140166

Name [?]:

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(m-tolyl)-4-phenyl-1,2,4-triazole

SMILES [?]:

Cc1cccc(c1)c2nnc(n2c3ccccc3)SCc4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C22H17Cl2N3S/c1-15-6-5-7-16(12-15)21-25-26-22(27(21)19-8-3-2-4-9-19)28-14-17-10-11-18(23)13-20(17)24/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,4,3,5,14,18,22,23,7,25,20,2,6,21,24,13,26,8,11,28,27,9,10,12,19/E:(3,4)(8,9)/rA:28nCCCCCCCCNNCNCCCCCCSCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇Cl₂N₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2784
Area:	632.116
Solvation:	-1.52453
Coulombic:	-17.7737

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.362
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	8.75
LogP (Chemaxon):	7.12

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