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Chemical ID: 3840816

COc1ccc(cc1)NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)Cl

Chemical ID:

3840816

Name [?]:

N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-aniline

SMILES [?]:

COc1ccc(cc1)NCc2nnc(n2c3ccccc3)SCc4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H21ClN4OS/c1-29-21-13-11-19(12-14-21)25-15-22-26-27-23(28(22)20-5-3-2-4-6-20)30-16-17-7-9-18(24)10-8-17/h2-14,25H,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,21,25,29,26,28,5,7,4,8,10,23,24,27,6,16,3,11,14,30,9,12,13,15,2,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCNCCNNCNCCCCCCSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁ClN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5971
Area:	686.46
Solvation:	-3.56437
Coulombic:	-34.511

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	436.958
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.02
LogP (Chemaxon):	5.2

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

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

Chemical Mix	Source	External ID	Descriptor	Value