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Chemical ID: 3928123

Chemical ID:

3928123

Name [?]:

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)acetamide

SMILES [?]:

Cc1nnc(n1C)SCC(=O)Nc2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C14H16N4O3S/c1-9-16-17-14(18(9)2)22-8-13(19)15-10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,19)

InChi Info:

AuxInfo=1/1/N:1,7,14,15,21,20,18,9,2,13,16,17,10,5,12,3,4,6,11,22,19,8/rA:22nCCNNCNCSCCONCCCCCCOCCO/rB:s1;d2;s3;d4;s2s5;s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₄O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43524
Area:	514.278
Solvation:	-4.4217
Coulombic:	-46.1123

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	320.368
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.43
LogP (Chemaxon):	0.6

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