1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

C16H21N3S — CID 43435398

IUPAC1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCSc1ccc(CNC2CCCc3c2cnn3C)cc1
InChIInChI=1S/C16H21N3S/c1-19-16-5-3-4-15(14(16)11-18-19)17-10-12-6-8-13(20-2)9-7-12/h6-9,11,15,17H,3-5,10H2,1-2H3
InChIKeyAPVRTTNQJKBERC-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.31
Rot. Bonds4

About 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43435398) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43435398
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCSc1ccc(CNC2CCCc3c2cnn3C)cc1
InChIInChI=1S/C16H21N3S/c1-19-16-5-3-4-15(14(16)11-18-19)17-10-12-6-8-13(20-2)9-7-12/h6-9,11,15,17H,3-5,10H2,1-2H3
InChIKeyAPVRTTNQJKBERC-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 43435398) is 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is CSc1ccc(CNC2CCCc3c2cnn3C)cc1.
What is the InChIKey of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is APVRTTNQJKBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-19-16-5-3-4-15(14(16)11-18-19)17-10-12-6-8-13(20-2)9-7-12/h6-9,11,15,17H,3-5,10H2,1-2H3.
What are the key properties of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 287.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43435398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).