Chemical ID: 4672345

c1ccc(cc1)SCn2cncn2
Chemical ID:
4672345
Name [?]:
1-(phenylsulfanylmethyl)-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)SCn2cncn2
InChi [?]:
InChI=1/C9H9N3S/c1-2-4-9(5-3-1)13-8-12-7-10-6-11-12/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,12,10,8,4,11,13,9,7/E:(2,3)(4,5)/rA:13nCCCCCCSCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9d12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N3S
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.8698
Area:364.785
Solvation:-2.24983
Coulombic:-11.443
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:191.254
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:1.87
LogP (Chemaxon):2.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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