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Chemical ID: 3848931

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3

Chemical ID:

3848931

Name [?]:

N-(4-ethoxyphenyl)-2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3

InChi [?]:

InChI=1/C21H25N5O3S/c1-3-29-18-7-5-17(6-8-18)23-19(27)15-30-21-25-24-20(16-9-11-22-12-10-16)26(21)13-4-14-28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,24,2,21,6,8,5,9,26,30,27,29,20,22,13,25,7,4,11,18,15,28,10,17,16,19,12,23,3,14/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCOCCCCCCNCOCSCNNCNCCCOCCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;s22;s23;s18;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₅O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7383
Area:	687.853
Solvation:	-6.45802
Coulombic:	-50.8409

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	427.521
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.78
LogP (Chemaxon):	1.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value