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Chemical ID: 5157397

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)C)COc3ccccc3OC

Chemical ID:

5157397

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)C)COc3ccccc3OC

InChi [?]:

InChI=1/C21H23ClN4O3S/c1-4-26-19(12-29-18-8-6-5-7-17(18)28-3)24-25-21(26)30-13-20(27)23-15-10-9-14(2)16(22)11-15/h5-11H,4,12-13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,30,2,26,25,27,24,15,14,18,21,9,16,13,17,28,23,4,10,7,19,12,5,6,3,11,29,22,8/rA:30nCCNCNNCSCCONCCCCCCClCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃ClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8734
Area:	690.182
Solvation:	-6.38119
Coulombic:	-47.4505

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.951
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.13
LogP (Chemaxon):	3.86

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

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Chemical Mix	Source	External ID	Descriptor	Value