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Chemical ID: 5550611

Chemical ID:

5550611

Name [?]:

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

SMILES [?]:

Cn1c(nnc1SCc2ccc(cc2)C(=O)O)Cc3ccccc3

InChi [?]:

InChI=1/C18H17N3O2S/c1-21-16(11-13-5-3-2-4-6-13)19-20-18(21)24-12-14-7-9-15(10-8-14)17(22)23/h2-10H,11-12H2,1H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,20,24,10,14,11,13,18,8,19,9,12,3,15,6,4,5,2,16,17,7/E:(3,4)(5,6)(7,8)(9,10)(22,23)/rA:24nCNCNNCSCCCCCCCCOOCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.168
Area:	558.948
Solvation:	-2.80573
Coulombic:	-41.9099

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	339.413
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.93
LogP (Chemaxon):	3.47

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