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Chemical ID: 3885441

Chemical ID:

3885441

Name [?]:

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)-ethanone

SMILES [?]:

CN1CCN(CC1)C(=O)CSc2nnnn2c3ccc(cc3)OC

InChi [?]:

InChI=1/C15H20N6O2S/c1-19-7-9-20(10-8-19)14(22)11-24-15-16-17-18-21(15)12-3-5-13(23-2)6-4-12/h3-6H,7-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,18,22,19,21,3,7,4,6,10,17,20,8,12,13,14,15,2,5,16,9,23,11/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCNCCNCCCOCSCNNNNCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀N₆O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.59512
Area:	552.375
Solvation:	-4.21426
Coulombic:	-33.4183

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	348.425
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	-0.06
LogP (Chemaxon):	0.89

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