1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine

C11H16N6 — CID 43142847

IUPAC1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine
SMILESCn1ncc(-c2nnc3n2CCCCC3)c1N
InChIInChI=1S/C11H16N6/c1-16-10(12)8(7-13-16)11-15-14-9-5-3-2-4-6-17(9)11/h7H,2-6,12H2,1H3
InChIKeyTXBLTQLQIKKYKR-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.99
Rot. Bonds1

About 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine

1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine (PubChem CID 43142847) has the molecular formula C11H16N6 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine
PubChem CID43142847
Molecular FormulaC11H16N6
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine
SMILESCn1ncc(-c2nnc3n2CCCCC3)c1N
InChIInChI=1S/C11H16N6/c1-16-10(12)8(7-13-16)11-15-14-9-5-3-2-4-6-17(9)11/h7H,2-6,12H2,1H3
InChIKeyTXBLTQLQIKKYKR-UHFFFAOYSA-N
XLogP0.99
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-a]azepin-3-yl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine (CID 43142847) is 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine is Cn1ncc(-c2nnc3n2CCCCC3)c1N.
What is the InChIKey of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine?
The InChIKey is TXBLTQLQIKKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6/c1-16-10(12)8(7-13-16)11-15-14-9-5-3-2-4-6-17(9)11/h7H,2-6,12H2,1H3.
What are the key properties of 1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine?
1-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrazol-5-amine has a molecular weight of 232.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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-a]azepin-3-yl)pyrazol-5-amine is sourced from PubChem (CID 43142847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).