[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol

C16H19F2N3O — CID 67980425

IUPAC[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol
SMILESCc1nc(C(F)F)nn1CC[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H19F2N3O/c1-11-19-15(14(17)18)20-21(11)8-7-16(9-13(16)10-22)12-5-3-2-4-6-12/h2-6,13-14,22H,7-10H2,1H3/t13-,16-/m0/s1
InChIKeySBJUCZPSECZLMA-BBRMVZONSA-N
MW307.34 g/mol
LogP2.86
Rot. Bonds6

About [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol

[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol (PubChem CID 67980425) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol
PubChem CID67980425
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol
SMILESCc1nc(C(F)F)nn1CC[C@@]1(c2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H19F2N3O/c1-11-19-15(14(17)18)20-21(11)8-7-16(9-13(16)10-22)12-5-3-2-4-6-12/h2-6,13-14,22H,7-10H2,1H3/t13-,16-/m0/s1
InChIKeySBJUCZPSECZLMA-BBRMVZONSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol?
The IUPAC name of [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol (CID 67980425) is [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol?
The canonical SMILES for [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol is Cc1nc(C(F)F)nn1CC[C@@]1(c2ccccc2)C[C@H]1CO.
What is the InChIKey of [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol?
The InChIKey is SBJUCZPSECZLMA-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-11-19-15(14(17)18)20-21(11)8-7-16(9-13(16)10-22)12-5-3-2-4-6-12/h2-6,13-14,22H,7-10H2,1H3/t13-,16-/m0/s1.
What are the key properties of [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol?
[(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol has a molecular weight of 307.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-1-yl]ethyl]-2-phenylcyclopropyl]methanol is sourced from PubChem (CID 67980425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).