1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one

C13H14N6O2 — CID 140740286

IUPAC1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2[nH]ncc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C13H14N6O2/c1-9-5-3-4-6-12(9)21-8-10-11(7-14-15-10)19-13(20)18(2)16-17-19/h3-7H,8H2,1-2H3,(H,14,15)/i3T
InChIKeyYGTMGHIFLPHINY-WJULDGBESA-N
MW288.30 g/mol
LogP0.58
Rot. Bonds4

About 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one

1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one (PubChem CID 140740286) has the molecular formula C13H14N6O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
PubChem CID140740286
Molecular FormulaC13H14N6O2
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2[nH]ncc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C13H14N6O2/c1-9-5-3-4-6-12(9)21-8-10-11(7-14-15-10)19-13(20)18(2)16-17-19/h3-7H,8H2,1-2H3,(H,14,15)/i3T
InChIKeyYGTMGHIFLPHINY-WJULDGBESA-N
XLogP0.58
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632
1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
CID 140740332
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740830
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one (CID 140740286) is 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one is [3H]c1ccc(OCc2[nH]ncc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The InChIKey is YGTMGHIFLPHINY-WJULDGBESA-N. The full InChI is InChI=1S/C13H14N6O2/c1-9-5-3-4-6-12(9)21-8-10-11(7-14-15-10)19-13(20)18(2)16-17-19/h3-7H,8H2,1-2H3,(H,14,15)/i3T.
What are the key properties of 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one?
1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one has a molecular weight of 288.30 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).