(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid

C15H16N4O3 — CID 119113549

IUPAC(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C15H16N4O3/c20-14(18-8-4-5-11(9-18)15(21)22)13-10-19(17-16-13)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)/t11-/m0/s1
InChIKeyGRLUZBMQEIHNAC-NSHDSACASA-N
MW300.32 g/mol
LogP1.20
Rot. Bonds3

About (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119113549) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID119113549
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C15H16N4O3/c20-14(18-8-4-5-11(9-18)15(21)22)13-10-19(17-16-13)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)/t11-/m0/s1
InChIKeyGRLUZBMQEIHNAC-NSHDSACASA-N
XLogP1.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136582
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 81126368
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
[(3R)-3-phenoxypyrrolidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95627869
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 110888051
1-(quinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 16792484

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid (CID 119113549) is (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1.
What is the InChIKey of (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GRLUZBMQEIHNAC-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(18-8-4-5-11(9-18)15(21)22)13-10-19(17-16-13)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119113549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).