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Chemical ID: 3843250

Cc1ccccc1OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4c(cccc4C)C

Chemical ID:

3843250

Name [?]:

N-(2,6-dimethylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

SMILES [?]:

Cc1ccccc1OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4c(cccc4C)C

InChi [?]:

InChI=1/C27H28N4O2S/c1-18-11-8-9-16-23(18)33-17-24-29-30-27(31(24)22-14-6-5-7-15-22)34-21(4)26(32)28-25-19(2)12-10-13-20(25)3/h5-16,21H,17H2,1-4H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,33,34,23,18,17,19,4,5,30,3,31,29,16,20,6,9,2,32,28,22,15,7,10,27,24,13,26,11,12,14,25,8,21/E:(2,3)(6,7)(12,13)(14,15)(19,20)/rA:34cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7226
Area:	721.631
Solvation:	-4.31815
Coulombic:	-42.6731

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.603
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.75
LogP (Chemaxon):	4.84

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