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Chemical ID: 3880015

Chemical ID:

3880015

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)CSc2nnc(n2C)c3ccco3

InChi [?]:

InChI=1/C17H17N3O3S/c1-3-22-13-8-6-12(7-9-13)14(21)11-24-17-19-18-16(20(17)2)15-5-4-10-23-15/h4-10H,3,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,22,21,6,8,5,9,23,12,7,4,10,20,17,14,16,15,18,11,3,24,13/E:(6,7)(8,9)/rA:24nCCOCCCCCCCOCSCNNCNCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.77159
Area:	570.247
Solvation:	-4.48458
Coulombic:	-35.6002

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	343.401
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.15
LogP (Chemaxon):	2.32

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

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Chemical Mix	Source	External ID	Descriptor	Value