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Chemical ID: 3855346

Cc1cc(cc(c1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3)C

Chemical ID:

3855346

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1)NC(=O)CSc2nnc(n2CCCOC)c3ccncc3)C

InChi [?]:

InChI=1/C21H25N5O2S/c1-15-11-16(2)13-18(12-15)23-19(27)14-29-21-25-24-20(17-5-7-22-8-6-17)26(21)9-4-10-28-3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,29,22,19,24,28,25,27,18,20,3,7,5,11,2,4,23,6,9,16,13,26,8,15,14,17,10,21,12/E:(1,2)(5,6)(7,8)(12,13)(15,16)/rA:29nCCCCCCCNCOCSCNNCNCCCOCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s16;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₅O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3817
Area:	666.722
Solvation:	-5.28632
Coulombic:	-43.9306

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	411.522
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.32
LogP (Chemaxon):	2.81

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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