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Chemical ID: 3640140

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4nc(cs4)c5ccccc5

Chemical ID:

3640140

Name [?]:

2-[[4-phenyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylthiazol-2-yl)-acetamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4nc(cs4)c5ccccc5

InChi [?]:

InChI=1/C26H21N5OS2/c1-18-12-14-20(15-13-18)24-29-30-26(31(24)21-10-6-3-7-11-21)34-17-23(32)28-25-27-22(16-33-25)19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,27,28,32)

InChi Info:

AuxInfo=1/1/N:1,32,16,31,33,15,17,30,34,14,18,3,7,4,6,27,20,2,29,5,13,26,21,8,24,11,25,23,9,10,12,22,28,19/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCCCCCNNCNCCCCCCSCCONCNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;d24;s25;d26;s24s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁N₅OS₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6727
Area:	724.906
Solvation:	-3.44995
Coulombic:	-41.9102

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	483.61
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.37
LogP (Chemaxon):	6.52

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