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Chemical ID: 7262293

Cc1cccc(c1C)NC(=O)CNC(=O)CSc2nnc(n2CC=C)c3ccncc3

Chemical ID:

7262293

Name [?]:

2-[2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-N-(2,3-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1C)NC(=O)CNC(=O)CSc2nnc(n2CC=C)c3ccncc3

InChi [?]:

InChI=1/C22H24N6O2S/c1-4-12-28-21(17-8-10-23-11-9-17)26-27-22(28)31-14-20(30)24-13-19(29)25-18-7-5-6-15(2)16(18)3/h4-11H,1,12-14H2,2-3H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:25,1,8,24,4,3,5,27,31,28,30,23,12,16,2,7,26,6,10,14,21,18,29,13,9,20,19,22,11,15,17/E:(8,9)(10,11)/rA:31nCCCCCCCCNCOCNCOCSCNNCNCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s21;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₆O₂S
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8552
Area:	693.052
Solvation:	-4.47112
Coulombic:	-59.0413

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	436.531
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.73
LogP (Chemaxon):	1.93

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