1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride

C11H18ClN5O — CID 163341836

IUPAC1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride
SMILESCN1CC(c2nnc3n2CCNCC3)CC1=O.Cl
InChIInChI=1S/C11H17N5O.ClH/c1-15-7-8(6-10(15)17)11-14-13-9-2-3-12-4-5-16(9)11;/h8,12H,2-7H2,1H3;1H
InChIKeyXUURMLUJZWLMBV-UHFFFAOYSA-N
MW271.75 g/mol
LogP-0.21
Rot. Bonds1

About 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride

1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride (PubChem CID 163341836) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride
PubChem CID163341836
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride
SMILESCN1CC(c2nnc3n2CCNCC3)CC1=O.Cl
InChIInChI=1S/C11H17N5O.ClH/c1-15-7-8(6-10(15)17)11-14-13-9-2-3-12-4-5-16(9)11;/h8,12H,2-7H2,1H3;1H
InChIKeyXUURMLUJZWLMBV-UHFFFAOYSA-N
XLogP-0.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride (CID 163341836) is 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride is CN1CC(c2nnc3n2CCNCC3)CC1=O.Cl.
What is the InChIKey of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride?
The InChIKey is XUURMLUJZWLMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O.ClH/c1-15-7-8(6-10(15)17)11-14-13-9-2-3-12-4-5-16(9)11;/h8,12H,2-7H2,1H3;1H.
What are the key properties of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride?
1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 163341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).