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

C15H26N4O3S — CID 91910883

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H26N4O3S/c1-3-10-23(21,22)17(2)13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13H,3-11H2,1-2H3
InChIKeyMMLVMZQLDBSTPP-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.83
Rot. Bonds6

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylpropane-1-sulfonamide (PubChem CID 91910883) 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]-N-methylpropane-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]-N-methylpropane-1-sulfonamide
PubChem CID91910883
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]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)C1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H26N4O3S/c1-3-10-23(21,22)17(2)13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13H,3-11H2,1-2H3
InChIKeyMMLVMZQLDBSTPP-UHFFFAOYSA-N
XLogP0.83
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.83
H-Bond Donors ≤ 50
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]-N-methylpropane-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]-N-methylpropane-1-sulfonamide (CID 91910883) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylpropane-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]-N-methylpropane-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]-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)C1CCc2nn(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]-N-methylpropane-1-sulfonamide?
The InChIKey is MMLVMZQLDBSTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-10-23(21,22)17(2)13-6-7-14-16-19(11-12-4-5-12)15(20)18(14)9-8-13/h12-13H,3-11H2,1-2H3.
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]-N-methylpropane-1-sulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 342.47 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 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]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 91910883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).