2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C10H16N4O — CID 91910676

IUPAC2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(CC2CC2)nc2n1CCNCC2
InChIInChI=1S/C10H16N4O/c15-10-13-6-5-11-4-3-9(13)12-14(10)7-8-1-2-8/h8,11H,1-7H2
InChIKeyMLZULNNDJLVQHT-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.40
Rot. Bonds2

About 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910676) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910676
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1n(CC2CC2)nc2n1CCNCC2
InChIInChI=1S/C10H16N4O/c15-10-13-6-5-11-4-3-9(13)12-14(10)7-8-1-2-8/h8,11H,1-7H2
InChIKeyMLZULNNDJLVQHT-UHFFFAOYSA-N
XLogP-0.40
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

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Related Compounds

2-methyl-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 86820548
7-Amino-2-(cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488133
2-(Cyclopropylmethyl)-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488134
N-Cyclohexyl-2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 91922471
2-(cyclopropylmethyl)-N-(3-methoxypropyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91922472
2-(Cyclopropylmethyl)-N~7~-(2-methoxyethyl)-3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 91922473
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N'-propylurea
CID 91922684
2-(2-Methylpropyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 124044762
2-(2-aminoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 82505592
2-(3-aminopropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 82508125
(7R)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 99728164
(7S)-7-amino-2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 99728165

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910676) is 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1n(CC2CC2)nc2n1CCNCC2.
What is the InChIKey of 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is MLZULNNDJLVQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c15-10-13-6-5-11-4-3-9(13)12-14(10)7-8-1-2-8/h8,11H,1-7H2.
What are the key properties of 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 208.26 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).