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Chemical ID: 5395372

Cc1cccc(c1NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccccc3OC)C

Chemical ID:

5395372

Name [?]:

N-(2,6-dimethylphenyl)-2-[[5-[(2-methoxyphenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccccc3OC)C

InChi [?]:

InChI=1/C22H25N5O3S/c1-14-8-7-9-15(2)21(14)24-20(29)13-31-22-26-25-18(27(22)3)12-19(28)23-16-10-5-6-11-17(16)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,31,18,30,25,26,4,3,5,24,27,19,11,2,6,23,28,16,20,9,7,13,22,8,15,14,17,21,10,29,12/E:(1,2)(8,9)(14,15)/rA:31nCCCCCCCNCOCSCNNCNCCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3091
Area:	686.682
Solvation:	-5.85795
Coulombic:	-58.1068

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.532
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.74
LogP (Chemaxon):	2.07

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