N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide

C16H21N5O3S — CID 91911448

IUPACN-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide
SMILESCC(C)S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccccc3)nn2)C1
InChIInChI=1S/C16H21N5O3S/c1-12(2)25(23,24)20-9-14(10-20)21-11-15(18-19-21)16(22)17-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,22)
InChIKeyVHUBMXOLRVAQFQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.80
Rot. Bonds6

About N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide

N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide (PubChem CID 91911448) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide
PubChem CID91911448
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC NameN-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide
SMILESCC(C)S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccccc3)nn2)C1
InChIInChI=1S/C16H21N5O3S/c1-12(2)25(23,24)20-9-14(10-20)21-11-15(18-19-21)16(22)17-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,22)
InChIKeyVHUBMXOLRVAQFQ-UHFFFAOYSA-N
XLogP0.80
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide (CID 91911448) is N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide is CC(C)S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccccc3)nn2)C1.
What is the InChIKey of N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide?
The InChIKey is VHUBMXOLRVAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-12(2)25(23,24)20-9-14(10-20)21-11-15(18-19-21)16(22)17-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,22).
What are the key properties of N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide?
N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-propan-2-ylsulfonylazetidin-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 91911448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).