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Chemical ID: 7301560

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)N4CCCC4

Chemical ID:

7301560

Name [?]:

2-[[4-cyclohexyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-yl-ethanone

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)N4CCCC4

InChi [?]:

InChI=1/C24H34N4OS/c1-24(2,3)19-13-11-18(12-14-19)22-25-26-23(28(22)20-9-5-4-6-10-20)30-17-21(29)27-15-7-8-16-27/h11-14,20H,4-10,15-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,19,18,20,28,29,17,21,7,9,6,10,27,30,23,8,5,16,24,11,14,2,12,13,26,15,25,22/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:30nCCCCCCCCCCCNNCNCCCCCCSCCONCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s19;s16s20;s14;s22;s23;d24;s24;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₄OS
All Atoms:	64
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1201
Area:	665.488
Solvation:	-2.51715
Coulombic:	-31.1999

Bond Count [?]

All:	33
Single:	27
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.619
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.26
LogP (Chemaxon):	4.92

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