1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one

C11H12N8O2S — CID 140740806

IUPAC1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C2CC2)n1
InChIInChI=1S/C11H12N8O2S/c1-17-11(20)19(16-15-17)9-8(6-21-10-12-4-5-22-10)18(14-13-9)7-2-3-7/h4-5,7H,2-3,6H2,1H3/i4T
InChIKeyDJSBNVJDRSVORP-IBTRZKOZSA-N
MW322.35 g/mol
LogP-0.07
Rot. Bonds5

About 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one

1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one (PubChem CID 140740806) has the molecular formula C11H12N8O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
PubChem CID140740806
Molecular FormulaC11H12N8O2S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C2CC2)n1
InChIInChI=1S/C11H12N8O2S/c1-17-11(20)19(16-15-17)9-8(6-21-10-12-4-5-22-10)18(14-13-9)7-2-3-7/h4-5,7H,2-3,6H2,1H3/i4T
InChIKeyDJSBNVJDRSVORP-IBTRZKOZSA-N
XLogP-0.07
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one (CID 140740806) is 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one is [3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C2CC2)n1.
What is the InChIKey of 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one?
The InChIKey is DJSBNVJDRSVORP-IBTRZKOZSA-N. The full InChI is InChI=1S/C11H12N8O2S/c1-17-11(20)19(16-15-17)9-8(6-21-10-12-4-5-22-10)18(14-13-9)7-2-3-7/h4-5,7H,2-3,6H2,1H3/i4T.
What are the key properties of 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one?
1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one has a molecular weight of 322.35 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).