1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one

C14H15ClN6O2 — CID 140740172

IUPAC1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(Cl)nn(C)c2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H15ClN6O2/c1-9-6-4-5-7-11(9)23-8-10-12(15)16-19(2)13(10)21-14(22)20(3)17-18-21/h4-7H,8H2,1-3H3/i4T
InChIKeyQKQAQBDGQVHFGI-IBTRZKOZSA-N
MW336.78 g/mol
LogP1.24
Rot. Bonds4

About 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one

1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one (PubChem CID 140740172) has the molecular formula C14H15ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
PubChem CID140740172
Molecular FormulaC14H15ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(Cl)nn(C)c2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H15ClN6O2/c1-9-6-4-5-7-11(9)23-8-10-12(15)16-19(2)13(10)21-14(22)20(3)17-18-21/h4-7H,8H2,1-3H3/i4T
InChIKeyQKQAQBDGQVHFGI-IBTRZKOZSA-N
XLogP1.24
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
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-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one (CID 140740172) is 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(Cl)nn(C)c2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one?
The InChIKey is QKQAQBDGQVHFGI-IBTRZKOZSA-N. The full InChI is InChI=1S/C14H15ClN6O2/c1-9-6-4-5-7-11(9)23-8-10-12(15)16-19(2)13(10)21-14(22)20(3)17-18-21/h4-7H,8H2,1-3H3/i4T.
What are the key properties of 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one?
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one has a molecular weight of 336.78 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).