trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

C17H22N4O — CID 56754710

IUPACtrans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)n1cnnc1CN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N4O/c1-12(2)21-11-18-19-16(21)10-20(3)17(22)15-9-14(15)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyLMNMCALYORLXAD-LSDHHAIUSA-N
MW298.39 g/mol
LogP2.62
Rot. Bonds5

About trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 56754710) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID56754710
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Nametrans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)n1cnnc1CN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C17H22N4O/c1-12(2)21-11-18-19-16(21)10-20(3)17(22)15-9-14(15)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyLMNMCALYORLXAD-LSDHHAIUSA-N
XLogP2.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
CID 79543844
(5R)-N-methyl-3-propan-2-yl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95199588
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 142111486
N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 70737792
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 126443492
trans-(1S,2S)-2-(4-fluorophenyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclopropane-1-carboxamide
CID 97061376
trans-(1R,2R)-N-cyclopropyl-2-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 56743077
2-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]-N-(2-piperidin-1-ylphenyl)acetamide
CID 167789844
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 70725571
N-methyl-N-[2-(N-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)cyclopropane-1-carboxamide
CID 157276717

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 56754710) is trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is CC(C)n1cnnc1CN(C)C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is LMNMCALYORLXAD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(2)21-11-18-19-16(21)10-20(3)17(22)15-9-14(15)13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56754710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).