5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride

C3H9Cl2N5 — CID 53444473

IUPAC5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride
SMILESCl.Cl.NCc1nc(N)n[nH]1
InChIInChI=1S/C3H7N5.2ClH/c4-1-2-6-3(5)8-7-2;;/h1,4H2,(H3,5,6,7,8);2*1H
InChIKeyJJDDKKBACSMESB-UHFFFAOYSA-N
MW186.05 g/mol
LogP-0.31
Rot. Bonds1

About 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride

5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride (PubChem CID 53444473) has the molecular formula C3H9Cl2N5 and a molecular weight of 186.05 g/mol. Its IUPAC name is 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride
PubChem CID53444473
Molecular FormulaC3H9Cl2N5
Molecular Weight186.05 g/mol
Exact Mass185.02
IUPAC Name5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride
SMILESCl.Cl.NCc1nc(N)n[nH]1
InChIInChI=1S/C3H7N5.2ClH/c4-1-2-6-3(5)8-7-2;;/h1,4H2,(H3,5,6,7,8);2*1H
InChIKeyJJDDKKBACSMESB-UHFFFAOYSA-N
XLogP-0.31
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride (CID 53444473) is 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride is Cl.Cl.NCc1nc(N)n[nH]1.
What is the InChIKey of 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride?
The InChIKey is JJDDKKBACSMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N5.2ClH/c4-1-2-6-3(5)8-7-2;;/h1,4H2,(H3,5,6,7,8);2*1H.
What are the key properties of 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride?
5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride has a molecular weight of 186.05 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1H-1,2,4-triazol-3-amine;dihydrochloride is sourced from PubChem (CID 53444473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).