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

C13H17ClN4 — CID 103205065

IUPACN-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
SMILESCC(C)N(CCCCl)c1nnc2ccccc2n1
InChIInChI=1S/C13H17ClN4/c1-10(2)18(9-5-8-14)13-15-11-6-3-4-7-12(11)16-17-13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeySWGQKOSZWMVPAP-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.87
Rot. Bonds5

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

N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine (PubChem CID 103205065) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
PubChem CID103205065
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
SMILESCC(C)N(CCCCl)c1nnc2ccccc2n1
InChIInChI=1S/C13H17ClN4/c1-10(2)18(9-5-8-14)13-15-11-6-3-4-7-12(11)16-17-13/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeySWGQKOSZWMVPAP-UHFFFAOYSA-N
XLogP2.87
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine (CID 103205065) is N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine is CC(C)N(CCCCl)c1nnc2ccccc2n1.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The InChIKey is SWGQKOSZWMVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-10(2)18(9-5-8-14)13-15-11-6-3-4-7-12(11)16-17-13/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine has a molecular weight of 264.76 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103205065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).