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Chemical ID: 3957067

Chemical ID:

3957067

Name [?]:

methyl 2-[[4-(4-dimethylaminophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES [?]:

Cc1nnc(n1c2ccc(cc2)N(C)C)SCC(=O)OC

InChi [?]:

InChI=1/C14H18N4O2S/c1-10-15-16-14(21-9-13(19)20-4)18(10)12-7-5-11(6-8-12)17(2)3/h5-8H,9H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,14,15,21,9,11,8,12,17,2,10,7,18,5,3,4,13,6,19,20,16/E:(2,3)(5,6)(7,8)/rA:21nCCNNCNCCCCCCNCCSCCOOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s5;s16;s17;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₄O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.75059
Area:	515.82
Solvation:	-3.1449
Coulombic:	-35.0479

Bond Count [?]

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

Chemical Properties

Molecular Weight:	306.384
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.55
LogP (Chemaxon):	1.45

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