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Chemical ID: 7399788

c1cc(cc(c1)Cl)c2nnc(n2c3ccc(cc3)Cl)SCc4ccc(cc4)Br

Chemical ID:

7399788

Name [?]:

3-[(4-bromophenyl)methylsulfanyl]-5-(3-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazole

SMILES [?]:

c1cc(cc(c1)Cl)c2nnc(n2c3ccc(cc3)Cl)SCc4ccc(cc4)Br

InChi [?]:

InChI=1/C21H14BrCl2N3S/c22-16-6-4-14(5-7-16)13-28-21-26-25-20(15-2-1-3-18(24)12-15)27(21)19-10-8-17(23)9-11-19/h1-12H,13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,23,27,24,26,15,17,14,18,4,21,22,3,25,16,5,13,8,11,28,19,7,9,10,12,20/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCClCNNCNCCCCCCClSCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄BrCl₂N₃S
All Atoms:	42
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	14.8483
Area:	655.552
Solvation:	-1.54055
Coulombic:	-17.571

Bond Count [?]

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

Chemical Properties

Molecular Weight:	491.231
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	9.11
LogP (Chemaxon):	7.44

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