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Chemical ID: 5307071

Chemical ID:

5307071

Name [?]:

4-[[4-allyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

SMILES [?]:

C=CCn1c(nnc1SCc2ccc(cc2)C#N)c3ccccc3Cl

InChi [?]:

InChI=1/C19H15ClN4S/c1-2-11-24-18(16-5-3-4-6-17(16)20)22-23-19(24)25-13-15-9-7-14(12-21)8-10-15/h2-10H,1,11,13H2

InChi Info:

AuxInfo=1/0/N:1,2,21,22,20,23,13,15,12,16,3,17,10,14,11,19,24,5,8,25,18,6,7,4,9/E:(7,8)(9,10)/rA:25nCCCNCNNCSCCCCCCCCNCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;t17;s5;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅ClN₄S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.601
Area:	589.152
Solvation:	-2.12784
Coulombic:	-20.8402

Bond Count [?]

All:	27
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	366.868
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.46
LogP (Chemaxon):	5.28

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value