2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H29F6N5O4S — CID 154925181

IUPAC2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(N)c1cn(C2CCN(C3CCSCC3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5S.2C2HF3O2/c1-15(2,16)14-11-20(18-17-14)13-3-7-19(8-4-13)12-5-9-21-10-6-12;2*3-2(4,5)1(6)7/h11-13H,3-10,16H2,1-2H3;2*(H,6,7)
InChIKeyCGHOWQDITNQGCN-UHFFFAOYSA-N
MW537.53 g/mol
LogP3.27
Rot. Bonds3

About 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154925181) has the molecular formula C19H29F6N5O4S and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154925181
Molecular FormulaC19H29F6N5O4S
Molecular Weight537.53 g/mol
Exact Mass537.18
IUPAC Name2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(N)c1cn(C2CCN(C3CCSCC3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5S.2C2HF3O2/c1-15(2,16)14-11-20(18-17-14)13-3-7-19(8-4-13)12-5-9-21-10-6-12;2*3-2(4,5)1(6)7/h11-13H,3-10,16H2,1-2H3;2*(H,6,7)
InChIKeyCGHOWQDITNQGCN-UHFFFAOYSA-N
XLogP3.27
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
2-[1-[1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887908
2-[1-[1-(1-ethylpiperidin-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine
CID 46990920
[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-cyclohexylmethanone
CID 46991450
[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 31225171
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70720670
ethyl 1-(thian-4-yl)triazole-4-carboxylate
CID 122241137
[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
CID 29254255
cyclopentyl-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 46985353
2-[1-[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 29254785
2-[1-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-amine
CID 29170184
2-[1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892005

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154925181) is 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)(N)c1cn(C2CCN(C3CCSCC3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CGHOWQDITNQGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.2C2HF3O2/c1-15(2,16)14-11-20(18-17-14)13-3-7-19(8-4-13)12-5-9-21-10-6-12;2*3-2(4,5)1(6)7/h11-13H,3-10,16H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.53 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(thian-4-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).