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Chemical ID: 6183067

CCCCSc1nnc(n1c2ccccc2)CNC(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

6183067

Name [?]:

N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-4-tert-butyl-benzamide

SMILES [?]:

CCCCSc1nnc(n1c2ccccc2)CNC(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C24H30N4OS/c1-5-6-16-30-23-27-26-21(28(23)20-10-8-7-9-11-20)17-25-22(29)18-12-14-19(15-13-18)24(2,3)4/h7-15H,5-6,16-17H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,28,29,30,2,3,14,13,15,12,16,22,26,23,25,4,17,21,24,11,9,19,6,27,18,8,7,10,20,5/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCSCNNCNCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s9;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2406
Area:	698.288
Solvation:	-2.21664
Coulombic:	-38.246

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.587
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.9
LogP (Chemaxon):	5.32

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