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Chemical ID: 7301378

Cc1ccc(cc1)OCc2[nH]c(nn2)SCC(=O)Nc3ccccc3C(C)C

Chemical ID:

7301378

Name [?]:

N-(2-isopropylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)OCc2[nH]c(nn2)SCC(=O)Nc3ccccc3C(C)C

InChi [?]:

InChI=1/C21H24N4O2S/c1-14(2)17-6-4-5-7-18(17)22-20(26)13-28-21-23-19(24-25-21)12-27-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,24,25)

InChi Info:

AuxInfo=1/1/N:27,28,1,23,22,24,21,3,7,4,6,9,16,26,2,5,25,20,10,17,12,19,11,14,13,18,8,15/E:(1,2)(8,9)(10,11)/rA:28nCCCCCCCOCCNCNNSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₂S
All Atoms:	52
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4339
Area:	652.501
Solvation:	-3.87866
Coulombic:	-46.0242

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	396.507
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.54
LogP (Chemaxon):	3.55

Name Annotations

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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