N-but-2-ynyl-4-chlorophthalazin-1-amine

C12H10ClN3 — CID 106195800

IUPACN-but-2-ynyl-4-chlorophthalazin-1-amine
SMILESCC#CCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H10ClN3/c1-2-3-8-14-12-10-7-5-4-6-9(10)11(13)15-16-12/h4-7H,8H2,1H3,(H,14,16)
InChIKeySBZWRTDEDVIMOZ-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.72
Rot. Bonds2

About N-but-2-ynyl-4-chlorophthalazin-1-amine

N-but-2-ynyl-4-chlorophthalazin-1-amine (PubChem CID 106195800) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is N-but-2-ynyl-4-chlorophthalazin-1-amine.

Molecular Properties

Compound NameN-but-2-ynyl-4-chlorophthalazin-1-amine
PubChem CID106195800
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC NameN-but-2-ynyl-4-chlorophthalazin-1-amine
SMILESCC#CCNc1nnc(Cl)c2ccccc12
InChIInChI=1S/C12H10ClN3/c1-2-3-8-14-12-10-7-5-4-6-9(10)11(13)15-16-12/h4-7H,8H2,1H3,(H,14,16)
InChIKeySBZWRTDEDVIMOZ-UHFFFAOYSA-N
XLogP2.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-ethylphthalazin-1-amine
CID 62140798
4-chloro-N-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 60723090
4-chloro-N-(3-methylsulfanylbutyl)phthalazin-1-amine
CID 113494204
N-tert-butyl-2-[(4-chlorophthalazin-1-yl)amino]acetamide
CID 115356830
2-(4-chlorophthalazin-1-yl)-1,1-dimethylhydrazine
CID 115280256
4-chloro-N-(3-methylsulfonylpropyl)phthalazin-1-amine
CID 62142339
4-[(4-chlorophthalazin-1-yl)amino]-3-methylbutan-1-ol
CID 66108447
4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]phthalazin-1-amine
CID 105419814
4-[(4-chlorophthalazin-1-yl)amino]butanamide
CID 62141912
4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]phthalazin-1-amine
CID 114188163
4-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)phthalazin-1-amine
CID 106193133
4-chloro-N-(2-prop-2-enoxyethyl)phthalazin-1-amine
CID 114265063

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-chlorophthalazin-1-amine?
The IUPAC name of N-but-2-ynyl-4-chlorophthalazin-1-amine (CID 106195800) is N-but-2-ynyl-4-chlorophthalazin-1-amine.
What is the SMILES notation for N-but-2-ynyl-4-chlorophthalazin-1-amine?
The canonical SMILES for N-but-2-ynyl-4-chlorophthalazin-1-amine is CC#CCNc1nnc(Cl)c2ccccc12.
What is the InChIKey of N-but-2-ynyl-4-chlorophthalazin-1-amine?
The InChIKey is SBZWRTDEDVIMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-2-3-8-14-12-10-7-5-4-6-9(10)11(13)15-16-12/h4-7H,8H2,1H3,(H,14,16).
What are the key properties of N-but-2-ynyl-4-chlorophthalazin-1-amine?
N-but-2-ynyl-4-chlorophthalazin-1-amine has a molecular weight of 231.69 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-chlorophthalazin-1-amine is sourced from PubChem (CID 106195800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).