1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide

C11H12N6O2S — CID 72719996

IUPAC1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)nn1
InChIInChI=1S/C11H12N6O2S/c1-17-5-7(15-16-17)9(18)14-11-13-6-3-2-4-12-10(19)8(6)20-11/h5H,2-4H2,1H3,(H,12,19)(H,13,14,18)
InChIKeyYSULQLGQYRUFDM-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.20
Rot. Bonds2

About 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide

1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide (PubChem CID 72719996) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide
PubChem CID72719996
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)nn1
InChIInChI=1S/C11H12N6O2S/c1-17-5-7(15-16-17)9(18)14-11-13-6-3-2-4-12-10(19)8(6)20-11/h5H,2-4H2,1H3,(H,12,19)(H,13,14,18)
InChIKeyYSULQLGQYRUFDM-UHFFFAOYSA-N
XLogP0.20
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide (CID 72719996) is 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide is Cn1cc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)nn1.
What is the InChIKey of 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide?
The InChIKey is YSULQLGQYRUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c1-17-5-7(15-16-17)9(18)14-11-13-6-3-2-4-12-10(19)8(6)20-11/h5H,2-4H2,1H3,(H,12,19)(H,13,14,18).
What are the key properties of 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide?
1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 72719996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).