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Chemical ID: 6712930

Chemical ID:

6712930

Name [?]:

2-(5-phenyl-1,2,4-triazol-1-yl)-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile

SMILES [?]:

c1ccc(cc1)c2ncnn2c3c(c4c(s3)CCCC4)C#N

InChi [?]:

InChI=1/C17H14N4S/c18-10-14-13-8-4-5-9-15(13)22-17(14)21-16(19-11-20-21)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,18,3,5,20,17,21,9,4,14,13,15,7,12,22,8,10,11,16/E:(2,3)(6,7)/rA:22nCCCCCCCNCNNCCCCSCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;s13;d14;s12s15;s15;s17;s18;s14s19;s13;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1185
Area:	481.822
Solvation:	-1.92702
Coulombic:	-16.7093

Bond Count [?]

All:	25
Single:	17
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	306.386
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.7
LogP (Chemaxon):	3.72

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