2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile

C22H22N6O2 — CID 78861545

IUPAC2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C22H22N6O2/c1-30-19-9-7-17(8-10-19)21(15-23)26-11-13-27(14-12-26)22(29)20-16-28(25-24-20)18-5-3-2-4-6-18/h2-10,16,21H,11-14H2,1H3
InChIKeyRNMGUKIJYQTKKI-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile

2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 78861545) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID78861545
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C22H22N6O2/c1-30-19-9-7-17(8-10-19)21(15-23)26-11-13-27(14-12-26)22(29)20-16-28(25-24-20)18-5-3-2-4-6-18/h2-10,16,21H,11-14H2,1H3
InChIKeyRNMGUKIJYQTKKI-UHFFFAOYSA-N
XLogP2.30
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46547494
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-[4-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862988
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile (CID 78861545) is 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is RNMGUKIJYQTKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-19-9-7-17(8-10-19)21(15-23)26-11-13-27(14-12-26)22(29)20-16-28(25-24-20)18-5-3-2-4-6-18/h2-10,16,21H,11-14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-(1-phenyltriazole-4-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 78861545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).