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Chemical ID: 5819686

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Cl

Chemical ID:

5819686

Name [?]:

N-(4-chlorophenyl)-2-[[5-[(4-isopropylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H23ClN4O2S/c1-14(2)15-4-10-18(11-5-15)28-12-19-24-25-21(26(19)3)29-13-20(27)23-17-8-6-16(22)7-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,17,5,9,25,27,24,28,6,8,11,19,2,4,26,23,7,12,20,15,29,22,13,14,16,21,10,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCCCOCCNNCNCSCCONCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃ClN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9017
Area:	689.675
Solvation:	-4.3402
Coulombic:	-41.4573

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.952
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.24
LogP (Chemaxon):	4.5

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