ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3874730

Chemical ID:

3874730

Name [?]:

2-[[4-(4-fluorophenyl)-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide

SMILES [?]:

CN(C)C(=O)CSc1nnc(n1c2ccc(cc2)F)c3ccco3

InChi [?]:

InChI=1/C16H15FN4O2S/c1-20(2)14(22)10-24-16-19-18-15(13-4-3-9-23-13)21(16)12-7-5-11(17)6-8-12/h3-9H,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,22,21,15,17,14,18,23,6,16,13,20,4,11,8,19,10,9,2,12,5,24,7/E:(1,2)(5,6)(7,8)/rA:24nCNCCOCSCNNCNCCCCCCFCCCCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅FN₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.23475
Area:	536.847
Solvation:	-4.18641
Coulombic:	-39.3225

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	346.38
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.53
LogP (Chemaxon):	1.88

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