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

C15H29N5O2S — CID 45167514

IUPACN-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)CN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C15H29N5O2S/c1-11(2)10-19-7-6-13-16-17-15(20(13)9-8-19)14(12(3)4)18-23(5,21)22/h11-12,14,18H,6-10H2,1-5H3
InChIKeyYASXEZNOHYUEJD-UHFFFAOYSA-N
MW343.50 g/mol
LogP1.04
Rot. Bonds6

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

N-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 45167514) has the molecular formula C15H29N5O2S and a molecular weight of 343.50 g/mol. Its IUPAC name is N-[2-methyl-1-[7-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
PubChem CID45167514
Molecular FormulaC15H29N5O2S
Molecular Weight343.50 g/mol
Exact Mass343.20
IUPAC NameN-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)CN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1
InChIInChI=1S/C15H29N5O2S/c1-11(2)10-19-7-6-13-16-17-15(20(13)9-8-19)14(12(3)4)18-23(5,21)22/h11-12,14,18H,6-10H2,1-5H3
InChIKeyYASXEZNOHYUEJD-UHFFFAOYSA-N
XLogP1.04
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 51.04
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-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 45167514) is N-[2-methyl-1-[7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CC(C)CN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1.
What is the InChIKey of N-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The InChIKey is YASXEZNOHYUEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O2S/c1-11(2)10-19-7-6-13-16-17-15(20(13)9-8-19)14(12(3)4)18-23(5,21)22/h11-12,14,18H,6-10H2,1-5H3.
What are the key properties of N-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
N-[2-methyl-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide has a molecular weight of 343.50 g/mol, XLogP of 1.04, 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-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 45167514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).