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Chemical ID: 5520042

Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SC(c4ccccc4)C(=O)C

Chemical ID:

5520042

Name [?]:

1-[[4-(4-methoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-propan-2-one

SMILES [?]:

Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SC(c4ccccc4)C(=O)C

InChi [?]:

InChI=1/C25H23N3O2S/c1-17-8-7-11-20(16-17)24-26-27-25(28(24)21-12-14-22(30-3)15-13-21)31-23(18(2)29)19-9-5-4-6-10-19/h4-16,23H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,20,26,25,27,4,3,24,28,5,14,18,15,17,7,2,29,23,6,13,16,22,8,11,9,10,12,30,19,21/E:(5,6)(9,10)(12,13)(14,15)/rA:31cCCCCCCCCNNCNCCCCCCOCSCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s22;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8848
Area:	645.664
Solvation:	-4.25684
Coulombic:	-29.9506

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	429.535
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.85
LogP (Chemaxon):	5.9

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