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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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Experimental Annotations
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Descriptor Annotations
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