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Chemical ID: 7317239

CC(C(=O)N1CCN(CC1)Cc2ccccc2)Sc3nnc(n3CC=C)c4ccccc4

Chemical ID:

7317239

Name [?]:

2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzylpiperazin-1-yl)-propan-1-one

SMILES [?]:

CC(C(=O)N1CCN(CC1)Cc2ccccc2)Sc3nnc(n3CC=C)c4ccccc4

InChi [?]:

InChI=1/C25H29N5OS/c1-3-14-30-23(22-12-8-5-9-13-22)26-27-25(30)32-20(2)24(31)29-17-15-28(16-18-29)19-21-10-6-4-7-11-21/h3-13,20H,1,14-19H2,2H3

InChi Info:

AuxInfo=1/0/N:26,1,25,15,30,14,16,29,31,13,17,28,32,24,7,9,6,10,11,2,12,27,22,3,19,21,20,8,5,23,4,18/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/rA:32cCCCONCCNCCCCCCCCCSCNNCNCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;s11;s12;d13;s14;d15;d12s16;s2;s18;d19;s20;d21;s19s22;s23;s24;d25;s22;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅OS
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9044
Area:	690.86
Solvation:	-3.36706
Coulombic:	-38.2702

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.597
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.37
LogP (Chemaxon):	4.24

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