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Chemical ID: 5149065

Chemical ID:

5149065

Name [?]:

2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

SMILES [?]:

c1ccc(cc1)Cc2nnc(n2C3CCCCC3)SCC(=O)O

InChi [?]:

InChI=1/C17H21N3O2S/c21-16(22)12-23-17-19-18-15(11-13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,16,2,6,15,17,3,5,14,18,7,20,4,13,8,21,11,9,10,12,22,23,19/E:(3,4)(5,6)(7,8)(9,10)(21,22)/rA:23nCCCCCCCCNNCNCCCCCCSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s13s17;s11;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁N₃O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4098
Area:	524.773
Solvation:	-2.70956
Coulombic:	-39.6135

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.434
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.81
LogP (Chemaxon):	3.08

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