(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

C5H12Cl2N4 — CID 50988361

IUPAC(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCc1nnc(CN)n1C.Cl.Cl
InChIInChI=1S/C5H10N4.2ClH/c1-4-7-8-5(3-6)9(4)2;;/h3,6H2,1-2H3;2*1H
InChIKeyKAELDAFSYHVIFS-UHFFFAOYSA-N
MW199.08 g/mol
LogP0.43
Rot. Bonds1

About (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (PubChem CID 50988361) has the molecular formula C5H12Cl2N4 and a molecular weight of 199.08 g/mol. Its IUPAC name is (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
PubChem CID50988361
Molecular FormulaC5H12Cl2N4
Molecular Weight199.08 g/mol
Exact Mass198.04
IUPAC Name(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCc1nnc(CN)n1C.Cl.Cl
InChIInChI=1S/C5H10N4.2ClH/c1-4-7-8-5(3-6)9(4)2;;/h3,6H2,1-2H3;2*1H
InChIKeyKAELDAFSYHVIFS-UHFFFAOYSA-N
XLogP0.43
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The IUPAC name of (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (CID 50988361) is (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.
What is the SMILES notation for (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The canonical SMILES for (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is Cc1nnc(CN)n1C.Cl.Cl.
What is the InChIKey of (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The InChIKey is KAELDAFSYHVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4.2ClH/c1-4-7-8-5(3-6)9(4)2;;/h3,6H2,1-2H3;2*1H.
What are the key properties of (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride has a molecular weight of 199.08 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is sourced from PubChem (CID 50988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).