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

C13H25N5O2S — CID 97416014

IUPACN-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
SMILESCCS(=O)(=O)N1CCc2nnc(CN(C)C(C)C)n2CC1
InChIInChI=1S/C13H25N5O2S/c1-5-21(19,20)17-7-6-12-14-15-13(18(12)9-8-17)10-16(4)11(2)3/h11H,5-10H2,1-4H3
InChIKeyVPDHWSJVHKPGIP-UHFFFAOYSA-N
MW315.44 g/mol
LogP0.33
Rot. Bonds5

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

N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine (PubChem CID 97416014) has the molecular formula C13H25N5O2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
PubChem CID97416014
Molecular FormulaC13H25N5O2S
Molecular Weight315.44 g/mol
Exact Mass315.17
IUPAC NameN-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine
SMILESCCS(=O)(=O)N1CCc2nnc(CN(C)C(C)C)n2CC1
InChIInChI=1S/C13H25N5O2S/c1-5-21(19,20)17-7-6-12-14-15-13(18(12)9-8-17)10-16(4)11(2)3/h11H,5-10H2,1-4H3
InChIKeyVPDHWSJVHKPGIP-UHFFFAOYSA-N
XLogP0.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine (CID 97416014) is N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine is CCS(=O)(=O)N1CCc2nnc(CN(C)C(C)C)n2CC1.
What is the InChIKey of N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
The InChIKey is VPDHWSJVHKPGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2S/c1-5-21(19,20)17-7-6-12-14-15-13(18(12)9-8-17)10-16(4)11(2)3/h11H,5-10H2,1-4H3.
What are the key properties of N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine?
N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine has a molecular weight of 315.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-ethylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 97416014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).