N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide

C17H23N9O2S — CID 3143102

IUPACN-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCCNc1nc(NC(C)C)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H23N9O2S/c1-5-18-15-22-16(21-12(2)3)24-17(23-15)26(25-10-19-20-11-25)29(27,28)14-8-6-13(4)7-9-14/h6-12H,5H2,1-4H3,(H2,18,21,22,23,24)
InChIKeyTUZRZXLYMYSVQD-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.68
Rot. Bonds8

About N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide

N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (PubChem CID 3143102) has the molecular formula C17H23N9O2S and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
PubChem CID3143102
Molecular FormulaC17H23N9O2S
Molecular Weight417.50 g/mol
Exact Mass417.17
IUPAC NameN-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCCNc1nc(NC(C)C)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H23N9O2S/c1-5-18-15-22-16(21-12(2)3)24-17(23-15)26(25-10-19-20-11-25)29(27,28)14-8-6-13(4)7-9-14/h6-12H,5H2,1-4H3,(H2,18,21,22,23,24)
InChIKeyTUZRZXLYMYSVQD-UHFFFAOYSA-N
XLogP1.68
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (CID 3143102) is N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is CCNc1nc(NC(C)C)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The InChIKey is TUZRZXLYMYSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O2S/c1-5-18-15-22-16(21-12(2)3)24-17(23-15)26(25-10-19-20-11-25)29(27,28)14-8-6-13(4)7-9-14/h6-12H,5H2,1-4H3,(H2,18,21,22,23,24).
What are the key properties of N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide has a molecular weight of 417.50 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 3143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).