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Chemical ID: 3992908

Chemical ID:

3992908

Name [?]:

4-cyclopentyl-5-(4-tert-butylphenyl)-1,2,4-triazole-3-thiol

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2nnc(n2C3CCCC3)S

InChi [?]:

InChI=1/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,3,4,18,19,17,20,7,9,6,10,8,5,16,11,14,2,12,13,15,21/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:21nCCCCCCCCCCCNNCNCCCCCS/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;s17;s18;s16s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9957
Area:	494.786
Solvation:	-1.37392
Coulombic:	-16.6473

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	301.451
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.77
LogP (Chemaxon):	4.78

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