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Chemical ID: 7099289

Chemical ID:

7099289

Name [?]:

1-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-chlorophenyl)-urea

SMILES [?]:

Cn1c(nnc1SCc2ccccc2)CNC(=O)Nc3ccccc3Cl

InChi [?]:

InChI=1/C18H18ClN5OS/c1-24-16(11-20-17(25)21-15-10-6-5-9-14(15)19)22-23-18(24)26-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,20,21,25)

InChi Info:

AuxInfo=1/1/N:1,12,11,13,23,22,10,14,24,21,15,8,9,25,20,3,17,6,26,16,19,4,5,2,18,7/E:(3,4)(7,8)/rA:26nCNCNNCSCCCCCCCCNCONCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s3;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₅OS
All Atoms:	44
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0351
Area:	623.041
Solvation:	-2.5409
Coulombic:	-49.6339

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	387.887
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.79
LogP (Chemaxon):	3.12

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