(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone

C14H17N5O — CID 589634

IUPAC(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17N5O/c20-14(13-15-11-16-17-13)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17)
InChIKeyYPDUKPMDFAZLGT-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.76
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone

(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 589634) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID589634
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H17N5O/c20-14(13-15-11-16-17-13)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17)
InChIKeyYPDUKPMDFAZLGT-UHFFFAOYSA-N
XLogP0.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 589634) is (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is YPDUKPMDFAZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c20-14(13-15-11-16-17-13)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17).
What are the key properties of (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 589634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).