1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine

C19H16F2N6 — CID 166363255

IUPAC1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccccc2)n2ncnc2n1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6/c20-13-6-7-14(15(21)8-13)16(22)10-23-18-9-17(12-4-2-1-3-5-12)27-19(26-18)24-11-25-27/h1-9,11,16H,10,22H2,(H,23,24,25,26)
InChIKeyCWHZVZFIQPYSKO-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.18
Rot. Bonds5

About 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine

1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine (PubChem CID 166363255) has the molecular formula C19H16F2N6 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine
PubChem CID166363255
Molecular FormulaC19H16F2N6
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccccc2)n2ncnc2n1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6/c20-13-6-7-14(15(21)8-13)16(22)10-23-18-9-17(12-4-2-1-3-5-12)27-19(26-18)24-11-25-27/h1-9,11,16H,10,22H2,(H,23,24,25,26)
InChIKeyCWHZVZFIQPYSKO-UHFFFAOYSA-N
XLogP3.18
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 166363143
5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 167972006
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 46900211
N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 178201764
5-(2-chloro-4-fluorophenyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178156469
1-[4-[6-[(2-amino-2-phenylethyl)amino]pyrimidin-4-yl]-2-fluorophenyl]ethanol
CID 75603265
N'-[(S)-(2,4-difluorophenyl)-phenylmethyl]ethane-1,2-diamine
CID 51623966
N-(2,2-diphenylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3228693
(2R)-2-amino-2-(2,4-difluorophenyl)ethanol;hydrochloride
CID 67034313
N-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166327534
N'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-phenylpropane-1,3-diamine
CID 80505333
(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51037648

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine (CID 166363255) is 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine is NC(CNc1cc(-c2ccccc2)n2ncnc2n1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine?
The InChIKey is CWHZVZFIQPYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6/c20-13-6-7-14(15(21)8-13)16(22)10-23-18-9-17(12-4-2-1-3-5-12)27-19(26-18)24-11-25-27/h1-9,11,16H,10,22H2,(H,23,24,25,26).
What are the key properties of 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine?
1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine has a molecular weight of 366.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N'-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 166363255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).