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Chemical ID: 7520823

CC(c1nnc(n1CC=C)SCC(=O)c2ccccc2)NC(=O)c3ccccc3

Chemical ID:

7520823

Name [?]:

N-[1-(4-allyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide

SMILES [?]:

CC(c1nnc(n1CC=C)SCC(=O)c2ccccc2)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C22H22N4O2S/c1-3-14-26-20(16(2)23-21(28)18-12-8-5-9-13-18)24-25-22(26)29-15-19(27)17-10-6-4-7-11-17/h3-13,16H,1,14-15H2,2H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:10,1,9,18,27,17,19,26,28,16,20,25,29,8,12,2,15,24,13,3,22,6,21,4,5,7,14,23,11/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCCNNCNCCCSCCOCCCCCCNCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s2;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₂S
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	13.0268
Area:	660.123
Solvation:	-3.47624
Coulombic:	-46.2861

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.43
LogP (Chemaxon):	None

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