ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3934121

Chemical ID:

3934121

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)Cl)C3CC3

InChi [?]:

InChI=1/C14H14ClN3OS/c1-18-13(10-2-3-10)16-17-14(18)20-8-12(19)9-4-6-11(15)7-5-9/h4-7,10H,2-3,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,20,12,16,13,15,8,11,18,14,9,3,6,17,4,5,2,10,7/E:(2,3)(4,5)(6,7)/rA:20nCNCNNCSCCOCCCCCCClCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄ClN₃OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2213
Area:	514.166
Solvation:	-2.63282
Coulombic:	-20.5553

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	307.799
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.23
LogP (Chemaxon):	2.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value