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Chemical ID: 7358906

CCOC(=O)CCCSc1nnc(n1c2ccc(cc2)Cl)c3ccccc3

Chemical ID:

7358906

Name [?]:

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

SMILES [?]:

CCOC(=O)CCCSc1nnc(n1c2ccc(cc2)Cl)c3ccccc3

InChi [?]:

InChI=1/C20H20ClN3O2S/c1-2-26-18(25)9-6-14-27-20-23-22-19(15-7-4-3-5-8-15)24(20)17-12-10-16(21)11-13-17/h3-5,7-8,10-13H,2,6,9,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,25,24,26,7,23,27,6,17,19,16,20,8,22,18,15,4,13,10,21,12,11,14,5,3,9/E:(4,5)(7,8)(10,11)(12,13)/rA:27nCCOCOCCCSCNNCNCCCCCCClCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClN₃O₂S
All Atoms:	47
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4269
Area:	642.981
Solvation:	-2.64767
Coulombic:	-33.6089

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	401.911
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.82
LogP (Chemaxon):	4.71

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value