4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C20H21N9O2S — CID 58976127

IUPAC4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C20H21N9O2S/c1-13-17(23-11-14-5-3-2-4-6-14)24-12-25-18(13)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31/h2-10,12H,11H2,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28)
InChIKeyORNUMRRRXJSPIF-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.95
Rot. Bonds7

About 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976127) has the molecular formula C20H21N9O2S and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID58976127
Molecular FormulaC20H21N9O2S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIInChI=1S/C20H21N9O2S/c1-13-17(23-11-14-5-3-2-4-6-14)24-12-25-18(13)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31/h2-10,12H,11H2,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28)
InChIKeyORNUMRRRXJSPIF-UHFFFAOYSA-N
XLogP1.95
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[5-amino-1-(3-chloro-1,2,4-thiadiazol-5-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 58976364
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 58976922
3-N-phenyl-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 58976331
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
1-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 59650298
4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 10134610
4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 58976569
4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 160550234
1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976520
3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976584
4-(2-benzylhydrazinyl)benzenesulfonamide
CID 175369596

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976127) is 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Cc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.
What is the InChIKey of 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is ORNUMRRRXJSPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2S/c1-13-17(23-11-14-5-3-2-4-6-14)24-12-25-18(13)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31/h2-10,12H,11H2,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28).
What are the key properties of 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 451.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).