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Chemical ID: 3843089

CC(C(=O)Nc1ccccc1)Sc2nnc(n2C)COc3ccc4ccccc4c3

Chemical ID:

3843089

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccccc1)Sc2nnc(n2C)COc3ccc4ccccc4c3

InChi [?]:

InChI=1/C23H22N4O2S/c1-16(22(28)24-19-10-4-3-5-11-19)30-23-26-25-21(27(23)2)15-29-20-13-12-17-8-6-7-9-18(17)14-20/h3-14,16H,15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,18,9,8,10,26,27,25,28,7,11,23,22,30,19,2,24,29,6,21,16,3,13,5,15,14,17,4,20,12/E:(4,5)(10,11)/rA:30cCCCONCCCCCCSCNNCNCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1065
Area:	660.76
Solvation:	-4.41249
Coulombic:	-42.4781

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.513
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.77
LogP (Chemaxon):	4.33

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

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

Chemical Mix	Source	External ID	Descriptor	Value