3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile

C16H16N6O2 — CID 3681571

IUPAC3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCCN1C(=O)CC#N
InChIInChI=1S/C16H16N6O2/c1-12-15(19-22(18-12)13-6-3-2-4-7-13)16(24)21-11-5-10-20(21)14(23)8-9-17/h2-4,6-7H,5,8,10-11H2,1H3
InChIKeyMFIVFIYIADGXRH-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.08
Rot. Bonds3

About 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile

3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile (PubChem CID 3681571) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile
PubChem CID3681571
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCCN1C(=O)CC#N
InChIInChI=1S/C16H16N6O2/c1-12-15(19-22(18-12)13-6-3-2-4-7-13)16(24)21-11-5-10-20(21)14(23)8-9-17/h2-4,6-7H,5,8,10-11H2,1H3
InChIKeyMFIVFIYIADGXRH-UHFFFAOYSA-N
XLogP1.08
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3856805
2,2-dimethyl-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3728006
[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 3698286
[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 4984386
(1-benzoylpiperidin-4-yl)-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]methanone
CID 3804993
1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 3684298
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 27049072
(5-methyl-2-phenyltriazol-4-yl)-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
CID 2799321
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324237

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile (CID 3681571) is 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile is Cc1nn(-c2ccccc2)nc1C(=O)N1CCCN1C(=O)CC#N.
What is the InChIKey of 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MFIVFIYIADGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-12-15(19-22(18-12)13-6-3-2-4-7-13)16(24)21-11-5-10-20(21)14(23)8-9-17/h2-4,6-7H,5,8,10-11H2,1H3.
What are the key properties of 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile?
3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 324.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 3681571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).