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Chemical ID: 7330439

CCc1ccc(cc1)C(=O)C(C)Sc2nnc(n2c3ccc(cc3)OC)c4ccncc4

Chemical ID:

7330439

Name [?]:

1-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

SMILES [?]:

CCc1ccc(cc1)C(=O)C(C)Sc2nnc(n2c3ccc(cc3)OC)c4ccncc4

InChi [?]:

InChI=1/C25H24N4O2S/c1-4-18-5-7-19(8-6-18)23(30)17(2)32-25-28-27-24(20-13-15-26-16-14-20)29(25)21-9-11-22(31-3)12-10-21/h5-17H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,26,2,4,8,5,7,20,24,21,23,28,32,29,31,11,3,6,27,19,22,9,17,14,30,16,15,18,10,25,13/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32cCCCCCCCCCOCCSCNNCNCCCCCCOCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s17;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5765
Area:	682.331
Solvation:	-4.48173
Coulombic:	-33.9711

Bond Count [?]

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

Chemical Properties

Molecular Weight:	444.55
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.54
LogP (Chemaxon):	4.53

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

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

Chemical Mix	Source	External ID	Descriptor	Value