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Chemical ID: 3928299

Chemical ID:

3928299

Name [?]:

N-benzo[1,3]dioxol-5-yl-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC(C)c1nnc(n1C)SCC(=O)Nc2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C15H18N4O3S/c1-9(2)14-17-18-15(19(14)3)23-7-13(20)16-10-4-5-11-12(6-10)22-8-21-11/h4-6,9H,7-8H2,1-3H3,(H,16,20)

InChi Info:

AuxInfo=1/1/N:1,3,9,16,17,20,11,22,2,15,18,19,12,4,7,14,5,6,8,13,23,21,10/E:(1,2)/rA:23nCCCCNNCNCSCCONCCCCCCOCO/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈N₄O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.24433
Area:	543.813
Solvation:	-4.35101
Coulombic:	-47.0357

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	334.395
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.12
LogP (Chemaxon):	2.16

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