[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride

C6H12Cl2N4O-2 — CID 21230618

IUPAC[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride
SMILESCNCCc1n[nH]c(CO)n1.[Cl-].[Cl-]
InChIInChI=1S/C6H12N4O.2ClH/c1-7-3-2-5-8-6(4-11)10-9-5;;/h7,11H,2-4H2,1H3,(H,8,9,10);2*1H/p-2
InChIKeyZNRCLFPEFLBYKP-UHFFFAOYSA-L
MW227.09 g/mol
LogP-6.93
Rot. Bonds4

About [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride

[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride (PubChem CID 21230618) has the molecular formula C6H12Cl2N4O-2 and a molecular weight of 227.09 g/mol. Its IUPAC name is [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride.

Molecular Properties

Compound Name[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride
PubChem CID21230618
Molecular FormulaC6H12Cl2N4O-2
Molecular Weight227.09 g/mol
Exact Mass226.04
IUPAC Name[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride
SMILESCNCCc1n[nH]c(CO)n1.[Cl-].[Cl-]
InChIInChI=1S/C6H12N4O.2ClH/c1-7-3-2-5-8-6(4-11)10-9-5;;/h7,11H,2-4H2,1H3,(H,8,9,10);2*1H/p-2
InChIKeyZNRCLFPEFLBYKP-UHFFFAOYSA-L
XLogP-6.93
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 5-6.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride?
The IUPAC name of [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride (CID 21230618) is [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride.
What is the SMILES notation for [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride?
The canonical SMILES for [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride is CNCCc1n[nH]c(CO)n1.[Cl-].[Cl-].
What is the InChIKey of [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride?
The InChIKey is ZNRCLFPEFLBYKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12N4O.2ClH/c1-7-3-2-5-8-6(4-11)10-9-5;;/h7,11H,2-4H2,1H3,(H,8,9,10);2*1H/p-2.
What are the key properties of [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride?
[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride has a molecular weight of 227.09 g/mol, XLogP of -6.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride is sourced from PubChem (CID 21230618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).