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Chemical ID: 5303968

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)C#N

Chemical ID:

5303968

Name [?]:

4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4ccc(cc4)C#N

InChi [?]:

InChI=1/C24H20N4O2S/c1-29-21-11-7-19(8-12-21)23-26-27-24(28(23)20-9-13-22(30-2)14-10-20)31-16-18-5-3-17(15-25)4-6-18/h3-14H,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,26,28,25,29,5,7,15,19,4,8,16,18,30,23,27,24,6,14,3,17,9,12,31,10,11,13,2,20,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCOCCCCCCCNNCNCCCCCCOCSCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;s22;s23;s24;d25;s26;d27;d24s28;s27;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0924
Area:	670.39
Solvation:	-4.66735
Coulombic:	-32.6973

Bond Count [?]

All:	34
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	428.507
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.62
LogP (Chemaxon):	4.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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