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Chemical ID: 5980310

Chemical ID:

5980310

Name [?]:

1-[4-(5-chloro-2-methyl-phenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethanamine

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3cc(ccc3C)Cl)C(C)N

InChi [?]:

InChI=1/C19H21ClN4S/c1-12-6-4-5-7-15(12)11-25-19-23-22-18(14(3)21)24(19)17-10-16(20)9-8-13(17)2/h4-10,14H,11,21H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,24,4,5,3,6,19,18,16,8,2,20,23,7,17,15,13,10,22,25,12,11,14,9/rA:25cCCCCCCCCSCNNCNCCCCCCCClCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s17;s13;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁ClN₄S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	12.895
Area:	588.268
Solvation:	-1.81174
Coulombic:	-27.2892

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	372.916
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	6.06
LogP (Chemaxon):	4.69

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