[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol

C15H18N6O — CID 122227286

IUPAC[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol
SMILESCc1ccc(-c2cn([C@H]3C[C@@H](CO)C[C@H]3N=[N+]=[N-])nn2)cc1
InChIInChI=1S/C15H18N6O/c1-10-2-4-12(5-3-10)14-8-21(20-18-14)15-7-11(9-22)6-13(15)17-19-16/h2-5,8,11,13,15,22H,6-7,9H2,1H3/t11-,13+,15-/m0/s1
InChIKeyTUTPPVDKFOCZLS-LNSITVRQSA-N
MW298.35 g/mol
LogP2.88
Rot. Bonds4

About [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol

[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol (PubChem CID 122227286) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol
PubChem CID122227286
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol
SMILESCc1ccc(-c2cn([C@H]3C[C@@H](CO)C[C@H]3N=[N+]=[N-])nn2)cc1
InChIInChI=1S/C15H18N6O/c1-10-2-4-12(5-3-10)14-8-21(20-18-14)15-7-11(9-22)6-13(15)17-19-16/h2-5,8,11,13,15,22H,6-7,9H2,1H3/t11-,13+,15-/m0/s1
InChIKeyTUTPPVDKFOCZLS-LNSITVRQSA-N
XLogP2.88
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[4-(4-methylphenyl)triazol-1-yl]cyclohexan-1-ol
CID 24970946
[(1R,3S,4S)-3-(6-aminopurin-9-yl)-4-azidocyclopentyl]methanol
CID 21145541
(1S,2R,3R,4S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)cyclopentan-1-ol
CID 71681426
(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol
CID 144652946
(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155075595
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 22211267
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
1-[(1R,2R,4S)-2-hydroxy-4-(hydroxymethyl)cyclopentyl]-6-(4-methylphenyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 135520116
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176503600
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
1-[(4S,5S)-4-[4-(3-bromophenyl)triazol-1-yl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118857048

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol (CID 122227286) is [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol is Cc1ccc(-c2cn([C@H]3C[C@@H](CO)C[C@H]3N=[N+]=[N-])nn2)cc1.
What is the InChIKey of [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol?
The InChIKey is TUTPPVDKFOCZLS-LNSITVRQSA-N. The full InChI is InChI=1S/C15H18N6O/c1-10-2-4-12(5-3-10)14-8-21(20-18-14)15-7-11(9-22)6-13(15)17-19-16/h2-5,8,11,13,15,22H,6-7,9H2,1H3/t11-,13+,15-/m0/s1.
What are the key properties of [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol?
[(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol has a molecular weight of 298.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-azido-4-[4-(4-methylphenyl)triazol-1-yl]cyclopentyl]methanol is sourced from PubChem (CID 122227286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).