1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile

C15H18N6O — CID 86776623

IUPAC1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(N2CCN(Cn3cnc(C#N)n3)CC2)cc1
InChIInChI=1S/C15H18N6O/c1-22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)12-21-11-17-15(10-16)18-21/h2-5,11H,6-9,12H2,1H3
InChIKeyHBXBBCLWDUZSBO-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.94
Rot. Bonds4

About 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 86776623) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID86776623
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(N2CCN(Cn3cnc(C#N)n3)CC2)cc1
InChIInChI=1S/C15H18N6O/c1-22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)12-21-11-17-15(10-16)18-21/h2-5,11H,6-9,12H2,1H3
InChIKeyHBXBBCLWDUZSBO-UHFFFAOYSA-N
XLogP0.94
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
CID 24604239
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17422926
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18126738
1-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003289
(2R)-1-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519
2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
CID 82118336
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclopropan-1-amine
CID 65458650
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile (CID 86776623) is 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile is COc1ccc(N2CCN(Cn3cnc(C#N)n3)CC2)cc1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is HBXBBCLWDUZSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-22-14-4-2-13(3-5-14)20-8-6-19(7-9-20)12-21-11-17-15(10-16)18-21/h2-5,11H,6-9,12H2,1H3.
What are the key properties of 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 86776623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).