N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide

C14H27N5O2S — CID 45166203

IUPACN-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
SMILESCCCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C14H27N5O2S/c1-5-7-18-8-6-12-15-16-14(19(12)10-9-18)13(11(2)3)17-22(4,20)21/h11,13,17H,5-10H2,1-4H3
InChIKeySULSUNMUKDAFLS-UHFFFAOYSA-N
MW329.47 g/mol
LogP0.79
Rot. Bonds6

About N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide

N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide (PubChem CID 45166203) has the molecular formula C14H27N5O2S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
PubChem CID45166203
Molecular FormulaC14H27N5O2S
Molecular Weight329.47 g/mol
Exact Mass329.19
IUPAC NameN-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
SMILESCCCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C14H27N5O2S/c1-5-7-18-8-6-12-15-16-14(19(12)10-9-18)13(11(2)3)17-22(4,20)21/h11,13,17H,5-10H2,1-4H3
InChIKeySULSUNMUKDAFLS-UHFFFAOYSA-N
XLogP0.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide (CID 45166203) is N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide is CCCN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1.
What is the InChIKey of N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide?
The InChIKey is SULSUNMUKDAFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2S/c1-5-7-18-8-6-12-15-16-14(19(12)10-9-18)13(11(2)3)17-22(4,20)21/h11,13,17H,5-10H2,1-4H3.
What are the key properties of N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide?
N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide has a molecular weight of 329.47 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide is sourced from PubChem (CID 45166203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).