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Chemical ID: 5466788

CCn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)O)c3ccccc3

Chemical ID:

5466788

Name [?]:

4-chloro-3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino-benzoic acid

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)O)c3ccccc3

InChi [?]:

InChI=1/C19H17ClN4O3S/c1-2-24-17(12-6-4-3-5-7-12)22-23-19(24)28-11-16(25)21-15-10-13(18(26)27)8-9-14(15)20/h3-10H,2,11H2,1H3,(H,21,25)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,26,25,27,24,28,16,17,14,9,23,15,18,13,10,4,20,7,19,12,5,6,3,11,21,22,8/E:(4,5)(6,7)(26,27)/rA:28nCCNCNNCSCCONCCCCCCClCOOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇ClN₄O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2166
Area:	632.822
Solvation:	-3.60398
Coulombic:	-61.7138

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	416.882
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.19
LogP (Chemaxon):	3.02

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