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Chemical ID: 3874710

Chemical ID:

3874710

Name [?]:

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

SMILES [?]:

c1cc(oc1)c2nnc(n2c3ccc(cc3)F)SCC(=O)N

InChi [?]:

InChI=1/C14H11FN4O2S/c15-9-3-5-10(6-4-9)19-13(11-2-1-7-21-11)17-18-14(19)22-8-12(16)20/h1-7H,8H2,(H2,16,20)

InChi Info:

AuxInfo=1/1/N:1,2,13,15,12,16,5,19,14,11,3,20,6,9,17,22,7,8,10,21,4,18/E:(3,4)(5,6)/rA:22nCCCOCCNNCNCCCCCCFSCCON/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁FN₄O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.10818
Area:	491.725
Solvation:	-4.18494
Coulombic:	-48.0704

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	318.327
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.87
LogP (Chemaxon):	1.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value