N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine

C12H18F2N6 — CID 139482718

IUPACN'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNc1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C12H18F2N6/c1-2-4-15-5-3-6-16-10-7-9(11(13)14)19-12-17-8-18-20(10)12/h7-8,11,15-16H,2-6H2,1H3
InChIKeyDLBFNGNROJBHAO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.86
Rot. Bonds8

About N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine

N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine (PubChem CID 139482718) has the molecular formula C12H18F2N6 and a molecular weight of 284.31 g/mol. Its IUPAC name is N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine
PubChem CID139482718
Molecular FormulaC12H18F2N6
Molecular Weight284.31 g/mol
Exact Mass284.16
IUPAC NameN'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNc1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C12H18F2N6/c1-2-4-15-5-3-6-16-10-7-9(11(13)14)19-12-17-8-18-20(10)12/h7-8,11,15-16H,2-6H2,1H3
InChIKeyDLBFNGNROJBHAO-UHFFFAOYSA-N
XLogP1.86
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine with MolForge

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Related Compounds

Trapidil
CID 5531
5-Methyl(1,2,4)triazolo(1,5-a)pyrimidin-7-amine
CID 169505
7-Methyl-2-(trifluoromethyl)-(1,2,4)triazolo(1,5-a)pyrimidin-5-amine
CID 2423937
5-Methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 2376946
(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, N-ethyl-5-methyl-
CID 40136
2-Methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1480446
N-butan-2-yl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3226946
5-Methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 671687
5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carbonitrile
CID 72191825
5-methyl-N-(prop-2-yn-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 645877
7-(2-(18F)fluoroethylamino)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 52950370
N-heptyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53259244

Frequently Asked Questions

What is the IUPAC name of N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine?
The IUPAC name of N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine (CID 139482718) is N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine is CCCNCCCNc1cc(C(F)F)nc2ncnn12.
What is the InChIKey of N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine?
The InChIKey is DLBFNGNROJBHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N6/c1-2-4-15-5-3-6-16-10-7-9(11(13)14)19-12-17-8-18-20(10)12/h7-8,11,15-16H,2-6H2,1H3.
What are the key properties of N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine?
N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine has a molecular weight of 284.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine is sourced from PubChem (CID 139482718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).