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Chemical ID: 7320026

Cn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCO3)COc4ccc(cc4)Cl

Chemical ID:

7320026

Name [?]:

N-benzo[1,3]dioxol-5-yl-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCO3)COc4ccc(cc4)Cl

InChi [?]:

InChI=1/C19H17ClN4O4S/c1-24-17(9-26-14-5-2-12(20)3-6-14)22-23-19(24)29-10-18(25)21-13-4-7-15-16(8-13)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,25,27,13,24,28,14,17,21,8,19,26,12,23,15,16,3,9,6,29,11,4,5,2,10,22,20,18,7/E:(2,3)(5,6)/rA:29nCNCNNCSCCONCCCCCCOCOCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s3;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇ClN₄O₄S
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4583
Area:	659.773
Solvation:	-6.036
Coulombic:	-55.5118

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.882
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.59
LogP (Chemaxon):	2.99

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

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Chemical Mix	Source	External ID	Descriptor	Value