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

C19H26N4O3S — CID 91922746

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCc2nn(CC3CC3)c(=O)n2CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-21(27(25,26)14-16-5-3-2-4-6-16)17-9-10-18-20-23(13-15-7-8-15)19(24)22(18)12-11-17/h2-6,15,17H,7-14H2,1H3
InChIKeyGARMFLSBPAWPGQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.62
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-methyl-1-phenylmethanesulfonamide

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 91922746) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 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-methyl-1-phenylmethanesulfonamide.

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-methyl-1-phenylmethanesulfonamide
PubChem CID91922746
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCc2nn(CC3CC3)c(=O)n2CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H26N4O3S/c1-21(27(25,26)14-16-5-3-2-4-6-16)17-9-10-18-20-23(13-15-7-8-15)19(24)22(18)12-11-17/h2-6,15,17H,7-14H2,1H3
InChIKeyGARMFLSBPAWPGQ-UHFFFAOYSA-N
XLogP1.62
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide with MolForge

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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-methyl-1-phenylmethanesulfonamide?
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-methyl-1-phenylmethanesulfonamide (CID 91922746) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide.
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-methyl-1-phenylmethanesulfonamide?
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-methyl-1-phenylmethanesulfonamide is CN(C1CCc2nn(CC3CC3)c(=O)n2CC1)S(=O)(=O)Cc1ccccc1.
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-methyl-1-phenylmethanesulfonamide?
The InChIKey is GARMFLSBPAWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-21(27(25,26)14-16-5-3-2-4-6-16)17-9-10-18-20-23(13-15-7-8-15)19(24)22(18)12-11-17/h2-6,15,17H,7-14H2,1H3.
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]-N-methyl-1-phenylmethanesulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 1.62, 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-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 91922746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).