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Chemical ID: 3846870

CC(C(=O)Nc1ccccc1)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O

Chemical ID:

3846870

Name [?]:

2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide

SMILES [?]:

CC(C(=O)Nc1ccccc1)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O

InChi [?]:

InChI=1/C24H22N4O3S/c1-16(23(30)25-18-6-4-3-5-7-18)32-24-27-26-22(17-8-12-20(29)13-9-17)28(24)19-10-14-21(31-2)15-11-19/h3-16,29H,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,25,9,8,10,7,11,27,31,19,23,28,30,20,22,2,26,6,18,29,21,16,3,13,5,15,14,17,32,4,24,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32cCCCONCCCCCCSCNNCNCCCCCCOCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8072
Area:	672.543
Solvation:	-5.00638
Coulombic:	-57.7229

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.523
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.9
LogP (Chemaxon):	4.71

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