1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine

C13H19N3S — CID 103902482

IUPAC1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESC#CCSCCNC1CCCc2c1cnn2C
InChIInChI=1S/C13H19N3S/c1-3-8-17-9-7-14-12-5-4-6-13-11(12)10-15-16(13)2/h1,10,12,14H,4-9H2,2H3
InChIKeyCOBQMOVKXDJIRM-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.75
Rot. Bonds5

About 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 103902482) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID103902482
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESC#CCSCCNC1CCCc2c1cnn2C
InChIInChI=1S/C13H19N3S/c1-3-8-17-9-7-14-12-5-4-6-13-11(12)10-15-16(13)2/h1,10,12,14H,4-9H2,2H3
InChIKeyCOBQMOVKXDJIRM-UHFFFAOYSA-N
XLogP1.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine (CID 103902482) is 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine is C#CCSCCNC1CCCc2c1cnn2C.
What is the InChIKey of 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is COBQMOVKXDJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-8-17-9-7-14-12-5-4-6-13-11(12)10-15-16(13)2/h1,10,12,14H,4-9H2,2H3.
What are the key properties of 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 249.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 103902482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).