formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H22N8O4 — CID 163341139

IUPACformic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CCN(CCn2cncn2)CC1.O=CO
InChIInChI=1S/C13H20N8O2.CH2O2/c22-12(2-1-11-16-13(23)18-17-11)20-6-3-19(4-7-20)5-8-21-10-14-9-15-21;2-1-3/h9-10H,1-8H2,(H2,16,17,18,23);1H,(H,2,3)
InChIKeyMHBSFXHTLATQNO-UHFFFAOYSA-N
MW366.38 g/mol
LogP-1.83
Rot. Bonds6

About formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one

formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 163341139) has the molecular formula C14H22N8O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameformic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID163341139
Molecular FormulaC14H22N8O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Nameformic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(CCc1n[nH]c(=O)[nH]1)N1CCN(CCn2cncn2)CC1.O=CO
InChIInChI=1S/C13H20N8O2.CH2O2/c22-12(2-1-11-16-13(23)18-17-11)20-6-3-19(4-7-20)5-8-21-10-14-9-15-21;2-1-3/h9-10H,1-8H2,(H2,16,17,18,23);1H,(H,2,3)
InChIKeyMHBSFXHTLATQNO-UHFFFAOYSA-N
XLogP-1.83
TPSA153.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 60713024
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CID 138806091
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
1-[2-(1,2,4-triazol-1-yl)ethyl]piperazine;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 163341139) is formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(CCc1n[nH]c(=O)[nH]1)N1CCN(CCn2cncn2)CC1.O=CO.
What is the InChIKey of formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MHBSFXHTLATQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O2.CH2O2/c22-12(2-1-11-16-13(23)18-17-11)20-6-3-19(4-7-20)5-8-21-10-14-9-15-21;2-1-3/h9-10H,1-8H2,(H2,16,17,18,23);1H,(H,2,3).
What are the key properties of formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one?
formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 366.38 g/mol, XLogP of -1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[3-oxo-3-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 163341139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).