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

C17H26N6O3S — CID 91922692

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H26N6O3S/c1-11-16(12(2)21(3)18-11)27(25,26)20-14-6-7-15-19-23(10-13-4-5-13)17(24)22(15)9-8-14/h13-14,20H,4-10H2,1-3H3
InChIKeyZUCFKMUFEFXQPI-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.49
Rot. Bonds5

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 91922692) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 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]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID91922692
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H26N6O3S/c1-11-16(12(2)21(3)18-11)27(25,26)20-14-6-7-15-19-23(10-13-4-5-13)17(24)22(15)9-8-14/h13-14,20H,4-10H2,1-3H3
InChIKeyZUCFKMUFEFXQPI-UHFFFAOYSA-N
XLogP0.49
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide 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]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 91922692) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-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]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=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]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is ZUCFKMUFEFXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-11-16(12(2)21(3)18-11)27(25,26)20-14-6-7-15-19-23(10-13-4-5-13)17(24)22(15)9-8-14/h13-14,20H,4-10H2,1-3H3.
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]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 394.50 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91922692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).