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Chemical ID: 7323355

Chemical ID:

7323355

Name [?]:

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

SMILES [?]:

c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC#N)Cl

InChi [?]:

InChI=1/C14H13ClN4OS/c15-11-3-1-2-4-12(11)20-9-13-17-18-14(21-8-7-16)19(13)10-5-6-10/h1-4,10H,5-6,8-9H2

InChi Info:

AuxInfo=1/0/N:2,1,3,6,15,16,19,18,8,14,4,5,9,12,21,20,10,11,13,7,17/E:(5,6)/rA:21nCCCCCCOCCNNCNCCCSCCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;t19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃ClN₄OS
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.59895
Area:	527.94
Solvation:	-3.59956
Coulombic:	-23.2054

Bond Count [?]

All:	23
Single:	17
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	320.798
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.13
LogP (Chemaxon):	2.5

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