ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4893141

Chemical ID:

4893141

Name [?]:

5-(4-isopropoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol

SMILES [?]:

CC(C)Oc1ccc(cc1)c2nnc(n2c3ccccc3)S

InChi [?]:

InChI=1/C17H17N3OS/c1-12(2)21-15-10-8-13(9-11-15)16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,3,19,18,20,17,21,7,9,6,10,2,8,16,5,11,14,12,13,15,4,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:22nCCCOCCCCCCCNNCNCCCCCCS/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0417
Area:	502.909
Solvation:	-2.531
Coulombic:	-23.3718

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.402
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.06
LogP (Chemaxon):	3.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value