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Chemical ID: 7320023

Chemical ID:

7320023

Name [?]:

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

SMILES [?]:

Cn1c(nnc1SCc2ccc(cc2)C#N)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H15ClN4OS/c1-23-17(11-24-16-8-6-15(19)7-9-16)21-22-18(23)25-12-14-4-2-13(10-20)3-5-14/h2-9H,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,11,13,10,14,21,23,20,24,15,17,8,12,9,22,19,3,6,25,16,4,5,2,18,7/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCNCNNCSCCCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;t15;s3;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅ClN₄OS
All Atoms:	40
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7255
Area:	610.27
Solvation:	-3.53122
Coulombic:	-25.4528

Bond Count [?]

All:	27
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	370.857
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.53
LogP (Chemaxon):	4.03

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