trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C13H11F3N4O2 — CID 97260176

IUPACtrans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nn1cnnc1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)22-11-4-2-1-3-8(11)9-5-10(9)12(21)19-20-6-17-18-7-20/h1-4,6-7,9-10H,5H2,(H,19,21)/t9-,10+/m1/s1
InChIKeyTXDHMYNJAFENGE-ZJUUUORDSA-N
MW312.25 g/mol
LogP2.05
Rot. Bonds4

About trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 97260176) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID97260176
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Nametrans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nn1cnnc1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)22-11-4-2-1-3-8(11)9-5-10(9)12(21)19-20-6-17-18-7-20/h1-4,6-7,9-10H,5H2,(H,19,21)/t9-,10+/m1/s1
InChIKeyTXDHMYNJAFENGE-ZJUUUORDSA-N
XLogP2.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260175
cis-(1R,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260178
N-pyrrolidin-3-yl-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119449909
cis-(1R,2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 95775915
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119193778
N-[(2R)-2-(ethylamino)propyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 120651037
3-[methyl-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686690
3-[methyl-[(1R,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124686663
(2S)-4-methyl-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 119362041
N-[2-(ethylaminomethyl)phenyl]-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 119438897
2-[[[(1R,2S)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 124570466
(2S)-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120615374

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 97260176) is trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is O=C(Nn1cnnc1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is TXDHMYNJAFENGE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c14-13(15,16)22-11-4-2-1-3-8(11)9-5-10(9)12(21)19-20-6-17-18-7-20/h1-4,6-7,9-10H,5H2,(H,19,21)/t9-,10+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 312.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97260176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).