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Chemical ID: 4456436

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3cc(ccc3OC)Cl

Chemical ID:

4456436

Name [?]:

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

SMILES [?]:

CC(C)c1ccc(cc1)OCc2nnc(n2C)SCC(=O)Nc3cc(ccc3OC)Cl

InChi [?]:

InChI=1/C22H25ClN4O3S/c1-14(2)15-5-8-17(9-6-15)30-12-20-25-26-22(27(20)3)31-13-21(28)24-18-11-16(23)7-10-19(18)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,3,17,30,5,9,26,6,8,27,24,11,19,2,4,25,7,23,28,12,20,15,31,22,13,14,16,21,29,10,18/E:(1,2)(5,6)(8,9)/rA:31nCCCCCCCCCOCCNNCNCSCCONCCCCCCOCCl/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;s28;s29;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClN₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7557
Area:	723.247
Solvation:	-5.32546
Coulombic:	-48.6371

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	460.978
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.15
LogP (Chemaxon):	4.25

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