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Chemical ID: 5891272

CCCCc1ccc(cc1)C(=O)NC(C)c2nnc(n2c3cc(ccc3C)Cl)SCc4ccccc4C

Chemical ID:

5891272

Name [?]:

4-butyl-N-[1-[4-(5-chloro-2-methyl-phenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

CCCCc1ccc(cc1)C(=O)NC(C)c2nnc(n2c3cc(ccc3C)Cl)SCc4ccccc4C

InChi [?]:

InChI=1/C30H33ClN4OS/c1-5-6-10-23-13-15-24(16-14-23)29(36)32-22(4)28-33-34-30(37-19-25-11-8-7-9-20(25)2)35(28)27-18-26(31)17-12-21(27)3/h7-9,11-18,22H,5-6,10,19H2,1-4H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,37,27,15,2,3,34,33,35,4,32,25,6,10,7,9,24,22,30,36,26,14,5,8,31,23,21,16,11,19,28,13,17,18,20,12,29/E:(13,14)(15,16)/rA:37cCCCCCCCCCCCONCCCNNCNCCCCCCCClSCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s26;s23;s19;s29;s30;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₃ClN₄OS
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	18.3749
Area:	829.545
Solvation:	-2.3637
Coulombic:	-39.5207

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	533.128
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	10.09
LogP (Chemaxon):	7.91

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