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

C14H18N5O+ — CID 4133383

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[NH+](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)/p+1
InChIKeyYPDUKPMDFAZLGT-UHFFFAOYSA-O
MW272.33 g/mol
LogP-0.65
Rot. Bonds3

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

(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 4133383) has the molecular formula C14H18N5O+ and a molecular weight of 272.33 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID4133383
Molecular FormulaC14H18N5O+
Molecular Weight272.33 g/mol
Exact Mass272.15
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)N1CC[NH+](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)/p+1
InChIKeyYPDUKPMDFAZLGT-UHFFFAOYSA-O
XLogP-0.65
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
(3S)-3-hydroxy-1-(2-phenylethyl)-3-[[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]methyl]piperidin-2-one
CID 95199038
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 9071291
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
CID 7328397
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 4133383) is (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is YPDUKPMDFAZLGT-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 272.33 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 4133383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).