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Chemical ID: 6185537

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3Cl)SCC(=O)c4ccccc4

Chemical ID:

6185537

Name [?]:

N-[[4-(2-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NCc2nnc(n2c3ccccc3Cl)SCC(=O)c4ccccc4

InChi [?]:

InChI=1/C25H21ClN4O3S/c1-33-19-13-11-18(12-14-19)24(32)27-15-23-28-29-25(30(23)21-10-6-5-9-20(21)26)34-16-22(31)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,21,20,30,34,22,19,5,7,4,8,12,26,29,6,3,23,18,27,13,9,16,24,11,14,15,17,28,10,2,25/E:(3,4)(7,8)(11,12)(13,14)/rA:34nCOCCCCCCCONCCNNCNCCCCCCClSCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s23;s16;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₄O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3515
Area:	742.199
Solvation:	-5.20348
Coulombic:	-51.469

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	492.978
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.39
LogP (Chemaxon):	3.6

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

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Chemical Mix	Source	External ID	Descriptor	Value