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Chemical ID: 6497095

Chemical ID:

6497095

Name [?]:

diethyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate

SMILES [?]:

CCOC(=O)C(C(=O)OCC)Sc1nncn1C

InChi [?]:

InChI=1/C10H15N3O4S/c1-4-16-8(14)7(9(15)17-5-2)18-10-12-11-6-13(10)3/h6-7H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,11,18,2,10,16,6,4,7,13,15,14,17,5,8,3,9,12/E:(1,2)(4,5)(8,9)(14,15)(16,17)/rA:18nCCOCOCCOOCCSCNNCNC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;s6;s12;d13;s14;d15;s13s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₅N₃O₄S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.22201
Area:	470.29
Solvation:	-3.53524
Coulombic:	-47.0745

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	273.31
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.45
LogP (Chemaxon):	0.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value