[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C19H18F3N7OS — CID 57413696

IUPAC[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H18F3N7OS/c20-19(21,22)17-26-27-18(31-17)23-9-13-8-11-7-12(11)10-28(13)16(30)14-3-1-2-4-15(14)29-24-5-6-25-29/h1-6,11-13H,7-10H2,(H,23,27)/t11-,12+,13+/m1/s1
InChIKeySCXNVPHIDZMUCD-AGIUHOORSA-N
MW449.46 g/mol
LogP3.10
Rot. Bonds5

About [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 57413696) has the molecular formula C19H18F3N7OS and a molecular weight of 449.46 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID57413696
Molecular FormulaC19H18F3N7OS
Molecular Weight449.46 g/mol
Exact Mass449.12
IUPAC Name[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C19H18F3N7OS/c20-19(21,22)17-26-27-18(31-17)23-9-13-8-11-7-12(11)10-28(13)16(30)14-3-1-2-4-15(14)29-24-5-6-25-29/h1-6,11-13H,7-10H2,(H,23,27)/t11-,12+,13+/m1/s1
InChIKeySCXNVPHIDZMUCD-AGIUHOORSA-N
XLogP3.10
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Related Compounds

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414619
4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 77309349
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025760
[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123952279
(5-methyl-6-pyrimidin-2-yl-2-pyridinyl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 75152437
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)pyrazin-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414754
2-fluoro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077801
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 162542859
[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939614

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 57413696) is [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is O=C(c1ccccc1-n1nccn1)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is SCXNVPHIDZMUCD-AGIUHOORSA-N. The full InChI is InChI=1S/C19H18F3N7OS/c20-19(21,22)17-26-27-18(31-17)23-9-13-8-11-7-12(11)10-28(13)16(30)14-3-1-2-4-15(14)29-24-5-6-25-29/h1-6,11-13H,7-10H2,(H,23,27)/t11-,12+,13+/m1/s1.
What are the key properties of [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 449.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 57413696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).