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Chemical ID: 5455726

c1ccc(cc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)Nc4ccc(cn4)Cl

Chemical ID:

5455726

Name [?]:

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridyl)-acetamide

SMILES [?]:

c1ccc(cc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)Nc4ccc(cn4)Cl

InChi [?]:

InChI=1/C21H15Cl2N5OS/c22-15-6-9-17(10-7-15)28-20(14-4-2-1-3-5-14)26-27-21(28)30-13-19(29)25-18-11-8-16(23)12-24-18/h1-12H,13H2,(H,24,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,16,26,13,17,25,28,20,4,15,27,12,24,21,7,10,18,30,29,23,8,9,11,22,19/E:(2,3)(4,5)(6,7)(9,10)/rA:30nCCCCCCCNNCNCCCCCCClSCCONCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s15;s10;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅Cl₂N₅OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7999
Area:	673.103
Solvation:	-4.02767
Coulombic:	-38.6784

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.348
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.82
LogP (Chemaxon):	5.13

Name Annotations

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

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