[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone

C14H16N4O2 — CID 111561076

IUPAC[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CC[C@@H](O)C3)nn2)c1
InChIInChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)18-9-13(15-16-18)14(20)17-6-5-12(19)8-17/h2-4,7,9,12,19H,5-6,8H2,1H3/t12-/m1/s1
InChIKeyQSTJXURLDZMGOX-GFCCVEGCSA-N
MW272.31 g/mol
LogP0.78
Rot. Bonds2

About [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone

[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (PubChem CID 111561076) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
PubChem CID111561076
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2cc(C(=O)N3CC[C@@H](O)C3)nn2)c1
InChIInChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)18-9-13(15-16-18)14(20)17-6-5-12(19)8-17/h2-4,7,9,12,19H,5-6,8H2,1H3/t12-/m1/s1
InChIKeyQSTJXURLDZMGOX-GFCCVEGCSA-N
XLogP0.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119518752
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111429573
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
1-(3-methylphenyl)-4-(1-pyrrolidin-1-ylethenyl)triazole
CID 139421999
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
(4-aminopiperidin-1-yl)-[1-(3,5-dimethylphenyl)triazol-4-yl]methanone
CID 53489698

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone (CID 111561076) is [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is Cc1cccc(-n2cc(C(=O)N3CC[C@@H](O)C3)nn2)c1.
What is the InChIKey of [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
The InChIKey is QSTJXURLDZMGOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)18-9-13(15-16-18)14(20)17-6-5-12(19)8-17/h2-4,7,9,12,19H,5-6,8H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone?
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone has a molecular weight of 272.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 111561076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).