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Chemical ID: 5397816

Cc1ccc(c(c1)C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3OC

Chemical ID:

5397816

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,18,31,26,27,25,28,3,4,7,12,20,2,6,5,24,29,13,10,21,16,9,23,14,15,17,11,22,30,19/rA:31nCCCCCCCCNCOCCNNCNCSCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.6105
Area:	695.424
Solvation:	-5.77505
Coulombic:	-58.1115

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:	3.95
LogP (Chemaxon):	2.72

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