N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H25N5O3S — CID 133302505

IUPACN-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1cc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)n2ncnc2n1
InChIInChI=1S/C20H25N5O3S/c1-28-12-17-11-19(25-20(24-17)21-14-22-25)23-16-7-5-6-15(10-16)13-29(26,27)18-8-3-2-4-9-18/h5-7,10-11,14,18,23H,2-4,8-9,12-13H2,1H3
InChIKeyAWUCBJOAWRHKQI-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.26
Rot. Bonds7

About N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133302505) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133302505
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1cc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)n2ncnc2n1
InChIInChI=1S/C20H25N5O3S/c1-28-12-17-11-19(25-20(24-17)21-14-22-25)23-16-7-5-6-15(10-16)13-29(26,27)18-8-3-2-4-9-18/h5-7,10-11,14,18,23H,2-4,8-9,12-13H2,1H3
InChIKeyAWUCBJOAWRHKQI-UHFFFAOYSA-N
XLogP3.26
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133302505) is N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COCc1cc(Nc2cccc(CS(=O)(=O)C3CCCCC3)c2)n2ncnc2n1.
What is the InChIKey of N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AWUCBJOAWRHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-28-12-17-11-19(25-20(24-17)21-14-22-25)23-16-7-5-6-15(10-16)13-29(26,27)18-8-3-2-4-9-18/h5-7,10-11,14,18,23H,2-4,8-9,12-13H2,1H3.
What are the key properties of N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 415.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133302505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).