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Chemical ID: 7969610
Chemical ID:
7969610
Name [?]:
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]acetonitrile
SMILES [?]:
c1ccc(c(c1)CSC2=NN=C(N2CC#N)N)Cl
InChi [?]:
InChI=1/C11H10ClN5S/c12-9-4-2-1-3-8(9)7-18-11-16-15-10(14)17(11)6-5-13/h1-4H,6-7H2,(H2,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,15,14,7,5,4,12,9,18,16,17,11,10,13,8/rA:18nCCCCCCCSCNNCNCCNNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;t15;s12;s4;/rC:-.0167,1.378,.0096;1.1709,2.0861,.0021;2.3773,1.4123,-.0135;2.3967,.0287,-.021;1.2083,-.6792,-.013;.0021,-.0041,.002;1.2286,-2.186,-.0218;1.254,-2.8003,1.6849;1.2744,-4.5364,1.3849;1.2762,-5.1153,.2087;1.2954,-6.5018,.409;1.3048,-6.7246,1.7002;1.2972,-5.5163,2.3375;1.3035,-5.3075,3.7875;2.6933,-5.2254,4.2654;3.7659,-5.162,4.6342;1.3242,-7.9707,2.3133;3.9119,-.8184,-.0411;
Chemical Details
Atom Count
Formula: | C11H10ClN5S |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32821 |
Area: | 469.398 |
Solvation: | -2.40675 |
Coulombic: | -33.5472 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.75 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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