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Chemical ID: 5978220

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(Cc4ccccc4)NC(=O)N(C)C

Chemical ID:

5978220

Name [?]:

3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-1,1-dimethyl-urea

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)C(Cc4ccccc4)NC(=O)N(C)C

InChi [?]:

InChI=1/C27H28FN5OS/c1-19-9-15-23(16-10-19)33-25(30-31-27(33)35-18-21-11-13-22(28)14-12-21)24(29-26(34)32(2)3)17-20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,34,35,27,26,28,25,29,3,7,16,20,17,19,4,6,23,14,2,24,15,18,5,22,9,31,12,21,30,10,11,33,8,32,13/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCCCCNCNNCSCCCCCCCFCCCCCCCCNCONCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;s23;s24;d25;s26;d27;d24s28;s22;s30;d31;s31;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈FN₅OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9619
Area:	725.772
Solvation:	-4.18243
Coulombic:	-49.3247

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.609
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.87
LogP (Chemaxon):	5.58

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