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Chemical ID: 5690729

CCCNC(=O)CSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C

Chemical ID:

5690729

Name [?]:

2-[[4-cyclopentyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C22H32N4OS/c1-5-14-23-19(27)15-28-21-25-24-20(26(21)18-8-6-7-9-18)16-10-12-17(13-11-16)22(2,3)4/h10-13,18H,5-9,14-15H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,26,27,28,2,16,17,15,18,20,24,21,23,3,7,19,22,14,5,12,9,25,4,11,10,13,6,8/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCNCOCSCNNCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s15;s16;s14s17;s12;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₂N₄OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8862
Area:	653.747
Solvation:	-2.45749
Coulombic:	-35.9813

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	400.582
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.82
LogP (Chemaxon):	4.77

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value