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Chemical ID: 4788739

CCOc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)c4ccc(cc4)C

Chemical ID:

4788739

Name [?]:

4-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-(p-tolyl)-1,2,4-triazole

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)c4ccc(cc4)C

InChi [?]:

InChI=1/C25H25N3O2S/c1-4-30-22-14-12-21(13-15-22)28-24(20-10-8-18(2)9-11-20)26-27-25(28)31-17-19-6-5-7-23(16-19)29-3/h5-16H,4,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,24,2,19,18,20,27,29,26,30,6,8,5,9,22,16,28,17,25,7,4,21,11,14,12,13,10,23,3,15/E:(8,9)(10,11)(12,13)(14,15)/rA:31nCCOCCCCCCNCNNCSCCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s11;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8282
Area:	680.683
Solvation:	-4.18883
Coulombic:	-30.169

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.551
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.76
LogP (Chemaxon):	5.92

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