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Chemical ID: 5545629

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OC)COc3ccc(cc3)Cl

Chemical ID:

5545629

Name [?]:

methyl 4-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)OC)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H19ClN4O4S/c1-25-17(11-29-16-9-5-14(21)6-10-16)23-24-20(25)30-12-18(26)22-15-7-3-13(4-8-15)19(27)28-2/h3-10H,11-12H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,21,14,16,26,28,13,17,25,29,22,8,15,27,12,24,3,9,18,6,30,11,4,5,2,10,19,20,23,7/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCNCNNCSCCONCCCCCCCOOCCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s3;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉ClN₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0533
Area:	698.036
Solvation:	-5.39759
Coulombic:	-59.6577

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.908
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.77
LogP (Chemaxon):	2.86

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