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Chemical ID: 5366257

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccccc3OC

Chemical ID:

5366257

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccccc3OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,19,31,26,27,25,28,3,4,7,20,12,2,6,5,24,29,17,21,10,14,9,23,16,15,18,22,11,30,13/rA:31nCCCCCCCCNCOCSCNNCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;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:	11.6523
Area:	695.301
Solvation:	-5.73018
Coulombic:	-58.21

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

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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