1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one

C12H15N7O2S — CID 140740399

IUPAC1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)ncn2C(C)C)n1
InChIInChI=1S/C12H15N7O2S/c1-8(2)18-7-14-10(19-12(20)17(3)15-16-19)9(18)6-21-11-13-4-5-22-11/h4-5,7-8H,6H2,1-3H3/i4T
InChIKeyTVYVYCVDRFWEJW-IBTRZKOZSA-N
MW323.37 g/mol
LogP0.78
Rot. Bonds5

About 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one

1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one (PubChem CID 140740399) has the molecular formula C12H15N7O2S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one
PubChem CID140740399
Molecular FormulaC12H15N7O2S
Molecular Weight323.37 g/mol
Exact Mass323.11
IUPAC Name1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)ncn2C(C)C)n1
InChIInChI=1S/C12H15N7O2S/c1-8(2)18-7-14-10(19-12(20)17(3)15-16-19)9(18)6-21-11-13-4-5-22-11/h4-5,7-8H,6H2,1-3H3/i4T
InChIKeyTVYVYCVDRFWEJW-IBTRZKOZSA-N
XLogP0.78
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one (CID 140740399) is 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2c(-n3nnn(C)c3=O)ncn2C(C)C)n1.
What is the InChIKey of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one?
The InChIKey is TVYVYCVDRFWEJW-IBTRZKOZSA-N. The full InChI is InChI=1S/C12H15N7O2S/c1-8(2)18-7-14-10(19-12(20)17(3)15-16-19)9(18)6-21-11-13-4-5-22-11/h4-5,7-8H,6H2,1-3H3/i4T.
What are the key properties of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one?
1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one has a molecular weight of 323.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]imidazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).