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

C14H19N5O2S — CID 91922641

IUPACN-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
SMILESCc1nnc2n1CCC(N(C)S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C14H19N5O2S/c1-11-16-17-14-6-5-12(7-9-19(11)14)18(2)22(20,21)13-4-3-8-15-10-13/h3-4,8,10,12H,5-7,9H2,1-2H3
InChIKeyDLBUASKQFXPJMK-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.01
Rot. Bonds3

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

N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide (PubChem CID 91922641) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
PubChem CID91922641
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC NameN-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide
SMILESCc1nnc2n1CCC(N(C)S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C14H19N5O2S/c1-11-16-17-14-6-5-12(7-9-19(11)14)18(2)22(20,21)13-4-3-8-15-10-13/h3-4,8,10,12H,5-7,9H2,1-2H3
InChIKeyDLBUASKQFXPJMK-UHFFFAOYSA-N
XLogP1.01
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The IUPAC name of N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide (CID 91922641) is N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide is Cc1nnc2n1CCC(N(C)S(=O)(=O)c1cccnc1)CC2.
What is the InChIKey of N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
The InChIKey is DLBUASKQFXPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-11-16-17-14-6-5-12(7-9-19(11)14)18(2)22(20,21)13-4-3-8-15-10-13/h3-4,8,10,12H,5-7,9H2,1-2H3.
What are the key properties of N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide?
N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide has a molecular weight of 321.41 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 91922641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).