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

C14H17N5O2 — CID 595581

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C14H17N5O2/c1-21-12-4-2-11(3-5-12)18-6-8-19(9-7-18)14(20)13-15-10-16-17-13/h2-5,10H,6-9H2,1H3,(H,15,16,17)
InChIKeyRLBWFUDQRVLGQY-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.78
Rot. Bonds3

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

[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 595581) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID595581
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C14H17N5O2/c1-21-12-4-2-11(3-5-12)18-6-8-19(9-7-18)14(20)13-15-10-16-17-13/h2-5,10H,6-9H2,1H3,(H,15,16,17)
InChIKeyRLBWFUDQRVLGQY-UHFFFAOYSA-N
XLogP0.78
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 595581) is [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(N2CCN(C(=O)c3ncn[nH]3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is RLBWFUDQRVLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-21-12-4-2-11(3-5-12)18-6-8-19(9-7-18)14(20)13-15-10-16-17-13/h2-5,10H,6-9H2,1H3,(H,15,16,17).
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 287.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 595581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).