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

C9H7F3N8O2S — CID 140740359

IUPAC1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(F)(F)F)n1
InChIInChI=1S/C9H7F3N8O2S/c1-18-8(21)19(17-16-18)6-5(4-22-7-13-2-3-23-7)20(15-14-6)9(10,11)12/h2-3H,4H2,1H3/i2T
InChIKeyNVMKKCGCQHXXNX-FUPOQFPWSA-N
MW350.28 g/mol
LogP0.07
Rot. Bonds4

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

1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (PubChem CID 140740359) has the molecular formula C9H7F3N8O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
PubChem CID140740359
Molecular FormulaC9H7F3N8O2S
Molecular Weight350.28 g/mol
Exact Mass350.04
IUPAC Name1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(F)(F)F)n1
InChIInChI=1S/C9H7F3N8O2S/c1-18-8(21)19(17-16-18)6-5(4-22-7-13-2-3-23-7)20(15-14-6)9(10,11)12/h2-3H,4H2,1H3/i2T
InChIKeyNVMKKCGCQHXXNX-FUPOQFPWSA-N
XLogP0.07
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (CID 140740359) is 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The InChIKey is NVMKKCGCQHXXNX-FUPOQFPWSA-N. The full InChI is InChI=1S/C9H7F3N8O2S/c1-18-8(21)19(17-16-18)6-5(4-22-7-13-2-3-23-7)20(15-14-6)9(10,11)12/h2-3H,4H2,1H3/i2T.
What are the key properties of 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one has a molecular weight of 350.28 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).