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Chemical ID: 3851351

Cc1cc(ccc1Cl)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)C(=O)C

Chemical ID:

3851351

Name [?]:

N-(4-acetylphenyl)-2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cc(ccc1Cl)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)C(=O)C

InChi [?]:

InChI=1/C21H21ClN4O3S/c1-13-10-17(8-9-18(13)22)29-11-19-24-25-21(26(19)3)30-12-20(28)23-16-6-4-15(5-7-16)14(2)27/h4-10H,11-12H2,1-3H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,30,16,24,26,23,27,5,6,3,10,18,2,28,25,22,4,7,11,19,14,8,21,12,13,15,29,20,9,17/E:(4,5)(6,7)/rA:30nCCCCCCCClOCCNNCNCSCCONCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9275
Area:	698.873
Solvation:	-5.5443
Coulombic:	-47.1742

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.935
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.9
LogP (Chemaxon):	3.08

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