(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride

C7H16Cl2N4 — CID 155858823

IUPAC(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride
SMILESCC[C@H](N)c1c(C)nnn1C.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-4-6(8)7-5(2)9-10-11(7)3;;/h6H,4,8H2,1-3H3;2*1H/t6-;;/m0../s1
InChIKeyRSLYXFQAPVJOEK-ILKKLZGPSA-N
MW227.14 g/mol
LogP1.38
Rot. Bonds2

About (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride

(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride (PubChem CID 155858823) has the molecular formula C7H16Cl2N4 and a molecular weight of 227.14 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride
PubChem CID155858823
Molecular FormulaC7H16Cl2N4
Molecular Weight227.14 g/mol
Exact Mass226.08
IUPAC Name(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride
SMILESCC[C@H](N)c1c(C)nnn1C.Cl.Cl
InChIInChI=1S/C7H14N4.2ClH/c1-4-6(8)7-5(2)9-10-11(7)3;;/h6H,4,8H2,1-3H3;2*1H/t6-;;/m0../s1
InChIKeyRSLYXFQAPVJOEK-ILKKLZGPSA-N
XLogP1.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride?
The IUPAC name of (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride (CID 155858823) is (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride is CC[C@H](N)c1c(C)nnn1C.Cl.Cl.
What is the InChIKey of (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride?
The InChIKey is RSLYXFQAPVJOEK-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H14N4.2ClH/c1-4-6(8)7-5(2)9-10-11(7)3;;/h6H,4,8H2,1-3H3;2*1H/t6-;;/m0../s1.
What are the key properties of (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride?
(1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride has a molecular weight of 227.14 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethyltriazol-4-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 155858823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).