ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4787606

Cc1nnc(n1c2ccc(cc2)OCc3ccccc3)SCC(=O)Nc4ccc(cc4)OC

Chemical ID:

4787606

Name [?]:

2-[[4-(4-benzyloxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

Cc1nnc(n1c2ccc(cc2)OCc3ccccc3)SCC(=O)Nc4ccc(cc4)OC

InChi [?]:

InChI=1/C25H24N4O3S/c1-18-27-28-25(33-17-24(30)26-20-8-12-22(31-2)13-9-20)29(18)21-10-14-23(15-11-21)32-16-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,33,18,17,19,16,20,27,31,8,12,28,30,9,11,14,22,2,15,26,7,29,10,23,5,25,3,4,6,24,32,13,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCNNCNCCCCCCOCCCCCCCSCCONCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s5;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2348
Area:	723.508
Solvation:	-5.85292
Coulombic:	-47.0247

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	460.549
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.92
LogP (Chemaxon):	3.97

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