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Chemical ID: 3933648

Chemical ID:

3933648

Name [?]:

2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)-ethanone

SMILES [?]:

CC(C)c1nnc(n1C)SCC(=O)c2ccc(cc2)OC

InChi [?]:

InChI=1/C15H19N3O2S/c1-10(2)14-16-17-15(18(14)3)21-9-13(19)11-5-7-12(20-4)8-6-11/h5-8,10H,9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,9,21,15,19,16,18,11,2,14,17,12,4,7,5,6,8,13,20,10/E:(1,2)(5,6)(7,8)/rA:21nCCCCNNCNCSCCOCCCCCCOC/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.1329
Area:	521.268
Solvation:	-3.8988
Coulombic:	-27.0276

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	305.396
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.86
LogP (Chemaxon):	2.21

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