N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine

C10H11ClN4 — CID 103205096

IUPACN-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
SMILESCC(CCl)Nc1nnc2ccccc2n1
InChIInChI=1S/C10H11ClN4/c1-7(6-11)12-10-13-8-4-2-3-5-9(8)14-15-10/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyJFWVYAXNMQFJLU-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.06
Rot. Bonds3

About N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine

N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine (PubChem CID 103205096) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
PubChem CID103205096
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC NameN-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
SMILESCC(CCl)Nc1nnc2ccccc2n1
InChIInChI=1S/C10H11ClN4/c1-7(6-11)12-10-13-8-4-2-3-5-9(8)14-15-10/h2-5,7H,6H2,1H3,(H,12,13,15)
InChIKeyJFWVYAXNMQFJLU-UHFFFAOYSA-N
XLogP2.06
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine (CID 103205096) is N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine is CC(CCl)Nc1nnc2ccccc2n1.
What is the InChIKey of N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine?
The InChIKey is JFWVYAXNMQFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-7(6-11)12-10-13-8-4-2-3-5-9(8)14-15-10/h2-5,7H,6H2,1H3,(H,12,13,15).
What are the key properties of N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine?
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine has a molecular weight of 222.68 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).