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Chemical ID: 7386122

COc1ccccc1C(=O)CSc2nnc(n2c3ccccc3)c4cccc(c4)Cl

Chemical ID:

7386122

Name [?]:

2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)-ethanone

SMILES [?]:

COc1ccccc1C(=O)CSc2nnc(n2c3ccccc3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C23H18ClN3O2S/c1-29-21-13-6-5-12-19(21)20(28)15-30-23-26-25-22(16-8-7-9-17(24)14-16)27(23)18-10-3-2-4-11-18/h2-14H,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,6,5,26,25,27,19,23,7,4,29,11,24,28,18,8,9,3,16,13,30,15,14,17,10,2,12/E:(3,4)(10,11)/rA:30nCOCCCCCCCOCSCNNCNCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₂S
All Atoms:	48
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2191
Area:	644.362
Solvation:	-4.88996
Coulombic:	-29.4363

Bond Count [?]

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

Chemical Properties

Molecular Weight:	435.927
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.22
LogP (Chemaxon):	4.95

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