1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N7O3S — CID 154894907

IUPAC1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc(CCNC(=O)c2cn(C3CCC(N)CC3)nn2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7OS.C2HF3O2/c1-9-17-19-13(23-9)6-7-16-14(22)12-8-21(20-18-12)11-4-2-10(15)3-5-11;3-2(4,5)1(6)7/h8,10-11H,2-7,15H2,1H3,(H,16,22);(H,6,7)
InChIKeyVGPDBUCIVYYNTL-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.49
Rot. Bonds5

About 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154894907) has the molecular formula C16H22F3N7O3S and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154894907
Molecular FormulaC16H22F3N7O3S
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc(CCNC(=O)c2cn(C3CCC(N)CC3)nn2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N7OS.C2HF3O2/c1-9-17-19-13(23-9)6-7-16-14(22)12-8-21(20-18-12)11-4-2-10(15)3-5-11;3-2(4,5)1(6)7/h8,10-11H,2-7,15H2,1H3,(H,16,22);(H,6,7)
InChIKeyVGPDBUCIVYYNTL-UHFFFAOYSA-N
XLogP1.49
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154894907) is 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nnc(CCNC(=O)c2cn(C3CCC(N)CC3)nn2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGPDBUCIVYYNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7OS.C2HF3O2/c1-9-17-19-13(23-9)6-7-16-14(22)12-8-21(20-18-12)11-4-2-10(15)3-5-11;3-2(4,5)1(6)7/h8,10-11H,2-7,15H2,1H3,(H,16,22);(H,6,7).
What are the key properties of 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154894907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).