N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid

C16H16F3N5O2S2 — CID 166274910

IUPACN-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(-c2nc(CNC3CCc4n[nH]nc4C3)cs2)c1
InChIInChI=1S/C14H15N5S2.C2HF3O2/c1-2-13(20-5-1)14-16-10(8-21-14)7-15-9-3-4-11-12(6-9)18-19-17-11;3-2(4,5)1(6)7/h1-2,5,8-9,15H,3-4,6-7H2,(H,17,18,19);(H,6,7)
InChIKeyDKDOQNANIIKWPE-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.27
Rot. Bonds4

About N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid

N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 166274910) has the molecular formula C16H16F3N5O2S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID166274910
Molecular FormulaC16H16F3N5O2S2
Molecular Weight431.47 g/mol
Exact Mass431.07
IUPAC NameN-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(-c2nc(CNC3CCc4n[nH]nc4C3)cs2)c1
InChIInChI=1S/C14H15N5S2.C2HF3O2/c1-2-13(20-5-1)14-16-10(8-21-14)7-15-9-3-4-11-12(6-9)18-19-17-11;3-2(4,5)1(6)7/h1-2,5,8-9,15H,3-4,6-7H2,(H,17,18,19);(H,6,7)
InChIKeyDKDOQNANIIKWPE-UHFFFAOYSA-N
XLogP3.27
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 120913165
N-cyclopropyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
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4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171686496
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclohexanecarboxamide
CID 2738811
2-N-cyclopropyl-6-N-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155848184
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 121495515
2-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclopropan-1-amine
CID 115614557
5-phenyl-4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]pentanoic acid
CID 120512015
4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 154892098
cis-(1R,3S)-3-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120679060
2-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoic acid
CID 116889272
2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanamide;2,2,2-trifluoroacetic acid
CID 166315398

Frequently Asked Questions

What is the IUPAC name of N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid (CID 166274910) is N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(-c2nc(CNC3CCc4n[nH]nc4C3)cs2)c1.
What is the InChIKey of N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DKDOQNANIIKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2.C2HF3O2/c1-2-13(20-5-1)14-16-10(8-21-14)7-15-9-3-4-11-12(6-9)18-19-17-11;3-2(4,5)1(6)7/h1-2,5,8-9,15H,3-4,6-7H2,(H,17,18,19);(H,6,7).
What are the key properties of N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid?
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-benzotriazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166274910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).