trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol

C17H28N4O — CID 129349934

IUPACtrans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCc1nnc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)n1C1CC1
InChIInChI=1S/C17H28N4O/c1-12-18-19-17(21(12)13-8-9-13)11-20-10-4-6-15(20)14-5-2-3-7-16(14)22/h13-16,22H,2-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyUZEAIEFYGILLHO-BZUAXINKSA-N
MW304.44 g/mol
LogP2.44
Rot. Bonds4

About trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 129349934) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
PubChem CID129349934
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Nametrans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCc1nnc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)n1C1CC1
InChIInChI=1S/C17H28N4O/c1-12-18-19-17(21(12)13-8-9-13)11-20-10-4-6-15(20)14-5-2-3-7-16(14)22/h13-16,22H,2-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyUZEAIEFYGILLHO-BZUAXINKSA-N
XLogP2.44
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol (CID 129349934) is trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol is Cc1nnc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)n1C1CC1.
What is the InChIKey of trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol?
The InChIKey is UZEAIEFYGILLHO-BZUAXINKSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12-18-19-17(21(12)13-8-9-13)11-20-10-4-6-15(20)14-5-2-3-7-16(14)22/h13-16,22H,2-11H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 304.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 129349934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).