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

C16H18N6O3S — CID 154760627

IUPACN-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
SMILESCc1nc(-c2cccc(CNS(=O)(=O)c3cnn4c3OCCC4)c2)n[nH]1
InChIInChI=1S/C16H18N6O3S/c1-11-19-15(21-20-11)13-5-2-4-12(8-13)9-18-26(23,24)14-10-17-22-6-3-7-25-16(14)22/h2,4-5,8,10,18H,3,6-7,9H2,1H3,(H,19,20,21)
InChIKeyIINIDNBCTVFAQJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.24
Rot. Bonds5

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

N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (PubChem CID 154760627) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide.

Molecular Properties

Compound NameN-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
PubChem CID154760627
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC NameN-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
SMILESCc1nc(-c2cccc(CNS(=O)(=O)c3cnn4c3OCCC4)c2)n[nH]1
InChIInChI=1S/C16H18N6O3S/c1-11-19-15(21-20-11)13-5-2-4-12(8-13)9-18-26(23,24)14-10-17-22-6-3-7-25-16(14)22/h2,4-5,8,10,18H,3,6-7,9H2,1H3,(H,19,20,21)
InChIKeyIINIDNBCTVFAQJ-UHFFFAOYSA-N
XLogP1.24
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?
The IUPAC name of N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide (CID 154760627) is N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide.
What is the SMILES notation for N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?
The canonical SMILES for N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is Cc1nc(-c2cccc(CNS(=O)(=O)c3cnn4c3OCCC4)c2)n[nH]1.
What is the InChIKey of N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?
The InChIKey is IINIDNBCTVFAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-11-19-15(21-20-11)13-5-2-4-12(8-13)9-18-26(23,24)14-10-17-22-6-3-7-25-16(14)22/h2,4-5,8,10,18H,3,6-7,9H2,1H3,(H,19,20,21).
What are the key properties of N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide?
N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide has a molecular weight of 374.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide is sourced from PubChem (CID 154760627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).