N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C12H16N6O2S — CID 71789281

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCn1cnnc1SCCNC(=O)c1cc2n(n1)CCCO2
InChIInChI=1S/C12H16N6O2S/c1-17-8-14-15-12(17)21-6-3-13-11(19)9-7-10-18(16-9)4-2-5-20-10/h7-8H,2-6H2,1H3,(H,13,19)
InChIKeyNEZYVYHVSSGGSO-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.32
Rot. Bonds5

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 71789281) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID71789281
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCn1cnnc1SCCNC(=O)c1cc2n(n1)CCCO2
InChIInChI=1S/C12H16N6O2S/c1-17-8-14-15-12(17)21-6-3-13-11(19)9-7-10-18(16-9)4-2-5-20-10/h7-8H,2-6H2,1H3,(H,13,19)
InChIKeyNEZYVYHVSSGGSO-UHFFFAOYSA-N
XLogP0.32
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 71789281) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cn1cnnc1SCCNC(=O)c1cc2n(n1)CCCO2.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is NEZYVYHVSSGGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-17-8-14-15-12(17)21-6-3-13-11(19)9-7-10-18(16-9)4-2-5-20-10/h7-8H,2-6H2,1H3,(H,13,19).
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 308.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 71789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).