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Chemical ID: 5438927

Chemical ID:

5438927

Name [?]:

ethyl 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

CCOC(=O)CSc1nnc(n1C)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H14ClN3O2S/c1-3-19-11(18)8-20-13-16-15-12(17(13)2)9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,15,19,16,18,6,14,17,4,11,8,20,10,9,12,5,3,7/E:(4,5)(6,7)/rA:20nCCOCOCSCNNCNCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s11;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄ClN₃O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4471
Area:	517.098
Solvation:	-2.48031
Coulombic:	-31.9549

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	311.788
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.54
LogP (Chemaxon):	2.65

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value