N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide

C18H24N6O — CID 138057231

IUPACN-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cn(CC2CCCN2)nn1
InChIInChI=1S/C18H24N6O/c25-18(17-12-24(23-22-17)11-14-7-4-8-20-14)21-16-10-19-9-15(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-16,19-20H,4,7-11H2,(H,21,25)/t14?,15-,16+/m0/s1
InChIKeyQCNMTZBMVUZWOC-MERJSTESSA-N
MW340.43 g/mol
LogP0.52
Rot. Bonds5

About N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide

N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 138057231) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
PubChem CID138057231
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC NameN-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cn(CC2CCCN2)nn1
InChIInChI=1S/C18H24N6O/c25-18(17-12-24(23-22-17)11-14-7-4-8-20-14)21-16-10-19-9-15(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-16,19-20H,4,7-11H2,(H,21,25)/t14?,15-,16+/m0/s1
InChIKeyQCNMTZBMVUZWOC-MERJSTESSA-N
XLogP0.52
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R)-pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 98042456
[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
CID 71014533
1-[(2-chlorophenyl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]triazole-4-carboxamide
CID 26391382
N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 99959733
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 135990311
N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 118792392
1-phenyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119425815
N-(oxan-4-yl)-1-[2-[(2R)-piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 96573576
1-(3-methylbutyl)-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide;hydrochloride
CID 120576398
N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 70724429
1-(piperidin-3-ylmethyl)-N-(2-pyridin-3-ylethyl)triazole-4-carboxamide
CID 50973548
1-benzyl-N-(2-tert-butylcyclohexyl)triazole-4-carboxamide
CID 43060445

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide (CID 138057231) is N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide is O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1cn(CC2CCCN2)nn1.
What is the InChIKey of N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is QCNMTZBMVUZWOC-MERJSTESSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18(17-12-24(23-22-17)11-14-7-4-8-20-14)21-16-10-19-9-15(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-16,19-20H,4,7-11H2,(H,21,25)/t14?,15-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 138057231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).