2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

C12H17N5 — CID 83213381

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCn1cnnc1Cn1cc2c(c1)C(N)CCC2
InChIInChI=1S/C12H17N5/c1-16-8-14-15-12(16)7-17-5-9-3-2-4-11(13)10(9)6-17/h5-6,8,11H,2-4,7,13H2,1H3
InChIKeyQNUWQVFFJITLAZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.00
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83213381) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83213381
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCn1cnnc1Cn1cc2c(c1)C(N)CCC2
InChIInChI=1S/C12H17N5/c1-16-8-14-15-12(16)7-17-5-9-3-2-4-11(13)10(9)6-17/h5-6,8,11H,2-4,7,13H2,1H3
InChIKeyQNUWQVFFJITLAZ-UHFFFAOYSA-N
XLogP1.00
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83213381) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is Cn1cnnc1Cn1cc2c(c1)C(N)CCC2.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is QNUWQVFFJITLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-16-8-14-15-12(16)7-17-5-9-3-2-4-11(13)10(9)6-17/h5-6,8,11H,2-4,7,13H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 231.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83213381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).