1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride

C8H17Cl2N5 — CID 166606235

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.Cn1cnnc1CN1CCC(N)C1
InChIInChI=1S/C8H15N5.2ClH/c1-12-6-10-11-8(12)5-13-3-2-7(9)4-13;;/h6-7H,2-5,9H2,1H3;2*1H
InChIKeyJWOVQQNSKRZCDH-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.19
Rot. Bonds2

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 166606235) has the molecular formula C8H17Cl2N5 and a molecular weight of 254.16 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID166606235
Molecular FormulaC8H17Cl2N5
Molecular Weight254.16 g/mol
Exact Mass253.09
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
SMILESCl.Cl.Cn1cnnc1CN1CCC(N)C1
InChIInChI=1S/C8H15N5.2ClH/c1-12-6-10-11-8(12)5-13-3-2-7(9)4-13;;/h6-7H,2-5,9H2,1H3;2*1H
InChIKeyJWOVQQNSKRZCDH-UHFFFAOYSA-N
XLogP0.19
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride (CID 166606235) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride is Cl.Cl.Cn1cnnc1CN1CCC(N)C1.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is JWOVQQNSKRZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5.2ClH/c1-12-6-10-11-8(12)5-13-3-2-7(9)4-13;;/h6-7H,2-5,9H2,1H3;2*1H.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 254.16 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 166606235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).