[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C17H23N5O — CID 66792707

IUPAC[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)13-6-4-5-7-14(13)21-8-10-22(11-9-21)16(23)15-18-12-19-20-15/h4-7,12H,8-11H2,1-3H3,(H,18,19,20)
InChIKeyZBRVJOIEFQDRHB-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.06
Rot. Bonds2

About [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 66792707) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID66792707
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)13-6-4-5-7-14(13)21-8-10-22(11-9-21)16(23)15-18-12-19-20-15/h4-7,12H,8-11H2,1-3H3,(H,18,19,20)
InChIKeyZBRVJOIEFQDRHB-UHFFFAOYSA-N
XLogP2.06
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 66792707) is [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CC(C)(C)c1ccccc1N1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ZBRVJOIEFQDRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17(2,3)13-6-4-5-7-14(13)21-8-10-22(11-9-21)16(23)15-18-12-19-20-15/h4-7,12H,8-11H2,1-3H3,(H,18,19,20).
What are the key properties of [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 313.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 66792707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).