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Chemical ID: 5978518

CCNC(=O)NC(Cc1ccccc1)c2nnc(n2c3ccc(cc3)C)SCc4cccc(c4)C

Chemical ID:

5978518

Name [?]:

1-ethyl-3-[1-[5-(m-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-urea

SMILES [?]:

CCNC(=O)NC(Cc1ccccc1)c2nnc(n2c3ccc(cc3)C)SCc4cccc(c4)C

InChi [?]:

InChI=1/C28H31N5OS/c1-4-29-27(34)30-25(18-22-10-6-5-7-11-22)26-31-32-28(33(26)24-15-13-20(2)14-16-24)35-19-23-12-8-9-21(3)17-23/h5-17,25H,4,18-19H2,1-3H3,(H2,29,30,34)

InChi Info:

AuxInfo=1/1/N:1,26,35,2,12,11,13,31,32,10,14,30,22,24,21,25,34,8,28,23,33,9,29,20,7,15,4,18,3,6,16,17,19,5,27/E:(6,7)(10,11)(13,14)(15,16)/rA:35cCCNCONCCCCCCCCCNNCNCCCCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s7;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁N₅OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	15.8506
Area:	746.047
Solvation:	-2.80061
Coulombic:	-51.1395

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.645
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.43
LogP (Chemaxon):	6.0

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