N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide

C15H26N4O3S — CID 91922691

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H26N4O3S/c1-2-3-10-23(21,22)17-13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13,17H,2-11H2,1H3
InChIKeyIXPLHPAABNRELI-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.88
Rot. Bonds7

About N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide (PubChem CID 91922691) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide
PubChem CID91922691
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H26N4O3S/c1-2-3-10-23(21,22)17-13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13,17H,2-11H2,1H3
InChIKeyIXPLHPAABNRELI-UHFFFAOYSA-N
XLogP0.88
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide (CID 91922691) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide is CCCCS(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide?
The InChIKey is IXPLHPAABNRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-2-3-10-23(21,22)17-13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13,17H,2-11H2,1H3.
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide has a molecular weight of 342.47 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide is sourced from PubChem (CID 91922691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).