1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

C18H24N6O — CID 94160787

IUPAC1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCC2)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H24N6O/c25-18(19-11-17-22-21-16-7-4-9-24(16)17)20-15-8-10-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,20,25)/t15-/m1/s1
InChIKeyORVOHBXSYAMSKQ-OAHLLOKOSA-N
MW340.43 g/mol
LogP1.30
Rot. Bonds5

About 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea

1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (PubChem CID 94160787) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
PubChem CID94160787
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCC2)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H24N6O/c25-18(19-11-17-22-21-16-7-4-9-24(16)17)20-15-8-10-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,20,25)/t15-/m1/s1
InChIKeyORVOHBXSYAMSKQ-OAHLLOKOSA-N
XLogP1.30
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea with MolForge

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Related Compounds

1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 97158351
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
CID 94028303
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 146137624
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea (CID 94160787) is 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The canonical SMILES for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is O=C(NCc1nnc2n1CCC2)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
The InChIKey is ORVOHBXSYAMSKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18(19-11-17-22-21-16-7-4-9-24(16)17)20-15-8-10-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,20,25)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea?
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea has a molecular weight of 340.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea is sourced from PubChem (CID 94160787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).