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

C12H15ClN4 — CID 103205075

IUPACN-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
SMILESCC(C)N(CCCl)c1nnc2ccccc2n1
InChIInChI=1S/C12H15ClN4/c1-9(2)17(8-7-13)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3
InChIKeyWZZUZPVITYJUDN-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.48
Rot. Bonds4

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

N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine (PubChem CID 103205075) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
PubChem CID103205075
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC NameN-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
SMILESCC(C)N(CCCl)c1nnc2ccccc2n1
InChIInChI=1S/C12H15ClN4/c1-9(2)17(8-7-13)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3
InChIKeyWZZUZPVITYJUDN-UHFFFAOYSA-N
XLogP2.48
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloropropyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine
CID 103205065
N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine
CID 107205351
N'-(1,2,4-benzotriazin-3-yl)-N'-pentan-3-ylethane-1,2-diamine
CID 103205202
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203754
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
N'-propan-2-yl-N'-quinazolin-2-ylpropane-1,3-diamine
CID 114788668
N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline
CID 63392102
N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-1,2,4-benzotriazin-3-amine
CID 103203879
methyl 2-[1,2,4-benzotriazin-3-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103204961
N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
N-(2-chloroethyl)-N-methylquinazolin-2-amine
CID 114789805
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
CID 103203991

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine (CID 103205075) is N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine is CC(C)N(CCCl)c1nnc2ccccc2n1.
What is the InChIKey of N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
The InChIKey is WZZUZPVITYJUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(2)17(8-7-13)12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine?
N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine has a molecular weight of 250.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-propan-2-yl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103205075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).