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

C16H21N9O2S — CID 3130273

IUPACN-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H21N9O2S/c1-4-17-14-21-15(18-5-2)23-16(22-14)25(24-10-19-20-11-24)28(26,27)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3,(H2,17,18,21,22,23)
InChIKeyHPKJMKOQBWJQEC-UHFFFAOYSA-N
MW403.47 g/mol
LogP1.29
Rot. Bonds8

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

N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (PubChem CID 3130273) has the molecular formula C16H21N9O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
PubChem CID3130273
Molecular FormulaC16H21N9O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC NameN-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C16H21N9O2S/c1-4-17-14-21-15(18-5-2)23-16(22-14)25(24-10-19-20-11-24)28(26,27)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3,(H2,17,18,21,22,23)
InChIKeyHPKJMKOQBWJQEC-UHFFFAOYSA-N
XLogP1.29
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-Methyl-N-[2-(3-nitro-[1,2,4]triazol-1-yl)-ethyl]-benzenesulfonamide
CID 672003
N-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-yl)-4-methyl-N-[1,2,4]triazol-4-yl-benzenesulfonamide
CID 3129015
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
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 51031051
4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 60155733
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 1047016
3,4-Dimethyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499840
N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 51079165
3,4-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 16958279
4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 122558316
4-cyclohexyl-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 132969830

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (CID 3130273) is N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is CCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The InChIKey is HPKJMKOQBWJQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O2S/c1-4-17-14-21-15(18-5-2)23-16(22-14)25(24-10-19-20-11-24)28(26,27)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3,(H2,17,18,21,22,23).
What are the key properties of N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 3130273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).