4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol

C14H15N5O — CID 60837717

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
SMILESCc1cc(C)n2c(CNc3ccc(O)cc3)nnc2n1
InChIInChI=1S/C14H15N5O/c1-9-7-10(2)19-13(17-18-14(19)16-9)8-15-11-3-5-12(20)6-4-11/h3-7,15,20H,8H2,1-2H3
InChIKeyZTWROKSLWRMNAO-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.06
Rot. Bonds3

About 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol

4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol (PubChem CID 60837717) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
PubChem CID60837717
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
SMILESCc1cc(C)n2c(CNc3ccc(O)cc3)nnc2n1
InChIInChI=1S/C14H15N5O/c1-9-7-10(2)19-13(17-18-14(19)16-9)8-15-11-3-5-12(20)6-4-11/h3-7,15,20H,8H2,1-2H3
InChIKeyZTWROKSLWRMNAO-UHFFFAOYSA-N
XLogP2.06
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79258844
(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
CID 82025953
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propan-2-amine
CID 61265141
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 110493271
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110504201
4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
CID 79817682
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-4-ethoxybenzenesulfonamide
CID 110504197
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
CID 105494292
N-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]cyclopropanamine
CID 54924590
3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline
CID 65345377
N-[3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propyl]benzenesulfonamide
CID 42534214
1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
CID 79846479

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol (CID 60837717) is 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol is Cc1cc(C)n2c(CNc3ccc(O)cc3)nnc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol?
The InChIKey is ZTWROKSLWRMNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9-7-10(2)19-13(17-18-14(19)16-9)8-15-11-3-5-12(20)6-4-11/h3-7,15,20H,8H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol?
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol has a molecular weight of 269.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol is sourced from PubChem (CID 60837717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).