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Chemical ID: 3842005

CC(C(=O)Nc1cccc2c1cccc2)Sc3nnc(n3c4ccccc4)COc5ccc(cc5)Cl

Chemical ID:

3842005

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1cccc2c1cccc2)Sc3nnc(n3c4ccccc4)COc5ccc(cc5)Cl

InChi [?]:

InChI=1/C28H23ClN4O2S/c1-19(27(34)30-25-13-7-9-20-8-5-6-12-24(20)25)36-28-32-31-26(33(28)22-10-3-2-4-11-22)18-35-23-16-14-21(29)15-17-23/h2-17,19H,18H2,1H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,14,13,8,15,9,23,27,12,7,32,34,31,35,28,2,10,33,22,30,11,6,20,3,17,36,5,19,18,21,4,29,16/E:(3,4)(10,11)(14,15)(16,17)/rA:36cCCCONCCCCCCCCCCSCNNCNCCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s2;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s20;s28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃ClN₄O₂S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.6095
Area:	766.052
Solvation:	-4.54182
Coulombic:	-43.9957

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	515.027
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.96
LogP (Chemaxon):	6.26

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