2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride

C10H15Cl3N4O — CID 157372483

IUPAC2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC2=NCCNN2)cc1Cl
InChIInChI=1S/C10H13ClN4O.2ClH/c11-8-5-7(1-2-9(8)12)16-6-10-13-3-4-14-15-10;;/h1-2,5,14H,3-4,6,12H2,(H,13,15);2*1H
InChIKeyBJXSPXWZUKJQNV-UHFFFAOYSA-N
MW313.62 g/mol
LogP1.65
Rot. Bonds3

About 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride

2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride (PubChem CID 157372483) has the molecular formula C10H15Cl3N4O and a molecular weight of 313.62 g/mol. Its IUPAC name is 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride.

Molecular Properties

Compound Name2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride
PubChem CID157372483
Molecular FormulaC10H15Cl3N4O
Molecular Weight313.62 g/mol
Exact Mass312.03
IUPAC Name2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC2=NCCNN2)cc1Cl
InChIInChI=1S/C10H13ClN4O.2ClH/c11-8-5-7(1-2-9(8)12)16-6-10-13-3-4-14-15-10;;/h1-2,5,14H,3-4,6,12H2,(H,13,15);2*1H
InChIKeyBJXSPXWZUKJQNV-UHFFFAOYSA-N
XLogP1.65
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.62
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride?
The IUPAC name of 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride (CID 157372483) is 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride.
What is the SMILES notation for 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride?
The canonical SMILES for 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride is Cl.Cl.Nc1ccc(OCC2=NCCNN2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride?
The InChIKey is BJXSPXWZUKJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O.2ClH/c11-8-5-7(1-2-9(8)12)16-6-10-13-3-4-14-15-10;;/h1-2,5,14H,3-4,6,12H2,(H,13,15);2*1H.
What are the key properties of 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride?
2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride has a molecular weight of 313.62 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,5,6-tetrahydro-1,2,4-triazin-3-ylmethoxy)aniline;dihydrochloride is sourced from PubChem (CID 157372483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).