formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

C14H20N8O3 — CID 163334547

IUPACformic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCc2ncnn2C1)N1CCN(c2ncn[nH]2)CC1.O=CO
InChIInChI=1S/C13H18N8O.CH2O2/c22-12(10-1-2-11-14-9-17-21(11)7-10)19-3-5-20(6-4-19)13-15-8-16-18-13;2-1-3/h8-10H,1-7H2,(H,15,16,18);1H,(H,2,3)
InChIKeyYJNITQBGDADVQW-UHFFFAOYSA-N
MW348.37 g/mol
LogP-0.99
Rot. Bonds2

About formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 163334547) has the molecular formula C14H20N8O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID163334547
Molecular FormulaC14H20N8O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Nameformic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCc2ncnn2C1)N1CCN(c2ncn[nH]2)CC1.O=CO
InChIInChI=1S/C13H18N8O.CH2O2/c22-12(10-1-2-11-14-9-17-21(11)7-10)19-3-5-20(6-4-19)13-15-8-16-18-13;2-1-3/h8-10H,1-7H2,(H,15,16,18);1H,(H,2,3)
InChIKeyYJNITQBGDADVQW-UHFFFAOYSA-N
XLogP-0.99
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

acetic acid;N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155938775
6-{[4-(1H-1,2,4-triazol-3-yl)-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-a]pyridine formate
CID 154817993
5-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]-4H-1,2,4-triazol-3-amine formate
CID 154820826
formic acid;N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155938256
formic acid;N-[3-(2H-tetrazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 155938302
[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone;formic acid
CID 163333985

Frequently Asked Questions

What is the IUPAC name of formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 163334547) is formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is O=C(C1CCc2ncnn2C1)N1CCN(c2ncn[nH]2)CC1.O=CO.
What is the InChIKey of formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is YJNITQBGDADVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O.CH2O2/c22-12(10-1-2-11-14-9-17-21(11)7-10)19-3-5-20(6-4-19)13-15-8-16-18-13;2-1-3/h8-10H,1-7H2,(H,15,16,18);1H,(H,2,3).
What are the key properties of formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 348.37 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 163334547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).