[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C20H19N7O2S — CID 25101436

IUPAC[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(Nc2cc(-c3cccc(Cn4cncn4)c3)ncn2)cc1
InChIInChI=1S/C20H19N7O2S/c21-30(28,29)11-15-4-6-18(7-5-15)26-20-9-19(23-13-24-20)17-3-1-2-16(8-17)10-27-14-22-12-25-27/h1-9,12-14H,10-11H2,(H2,21,28,29)(H,23,24,26)
InChIKeyHKAJRFIEXBPDMD-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.32
Rot. Bonds7

About [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 25101436) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID25101436
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC Name[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(Nc2cc(-c3cccc(Cn4cncn4)c3)ncn2)cc1
InChIInChI=1S/C20H19N7O2S/c21-30(28,29)11-15-4-6-18(7-5-15)26-20-9-19(23-13-24-20)17-3-1-2-16(8-17)10-27-14-22-12-25-27/h1-9,12-14H,10-11H2,(H2,21,28,29)(H,23,24,26)
InChIKeyHKAJRFIEXBPDMD-UHFFFAOYSA-N
XLogP2.32
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-cyclopentyl-1-[4-[[6-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101583
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058
N-(3-nitrosophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 89267386
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
1-[[3-(4-methoxyphenyl)phenyl]methyl]-1,2,4-triazole
CID 23585516
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 68915423

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 25101436) is [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(Nc2cc(-c3cccc(Cn4cncn4)c3)ncn2)cc1.
What is the InChIKey of [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is HKAJRFIEXBPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c21-30(28,29)11-15-4-6-18(7-5-15)26-20-9-19(23-13-24-20)17-3-1-2-16(8-17)10-27-14-22-12-25-27/h1-9,12-14H,10-11H2,(H2,21,28,29)(H,23,24,26).
What are the key properties of [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
[4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 25101436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).