ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3846874

Cc1ccc(cc1)NC(=O)C(C)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O

Chemical ID:

3846874

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)C(C)Sc2nnc(n2c3ccc(cc3)OC)c4ccc(cc4)O

InChi [?]:

InChI=1/C25H24N4O3S/c1-16-4-8-19(9-5-16)26-24(31)17(2)33-25-28-27-23(18-6-12-21(30)13-7-18)29(25)20-10-14-22(32-3)15-11-20/h4-15,17,30H,1-3H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,12,26,3,7,28,32,4,6,20,24,29,31,21,23,2,11,27,5,19,30,22,17,9,14,8,16,15,18,33,10,25,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCCNCOCCSCNNCNCCCCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s17;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3766
Area:	696.814
Solvation:	-5.04377
Coulombic:	-57.5113

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.549
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.34
LogP (Chemaxon):	5.17

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