2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid

C14H11ClN4O6S2 — CID 58879255

IUPAC2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n1
InChIInChI=1S/C14H11ClN4O6S2/c1-7-16-13(15)19-14(17-7)18-10-6-5-8-9(12(10)27(23,24)25)3-2-4-11(8)26(20,21)22/h2-6H,1H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19)
InChIKeyGSZJIXIOQHPMNQ-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.22
Rot. Bonds4

About 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid (PubChem CID 58879255) has the molecular formula C14H11ClN4O6S2 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid
PubChem CID58879255
Molecular FormulaC14H11ClN4O6S2
Molecular Weight430.85 g/mol
Exact Mass429.98
IUPAC Name2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid
SMILESCc1nc(Cl)nc(Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n1
InChIInChI=1S/C14H11ClN4O6S2/c1-7-16-13(15)19-14(17-7)18-10-6-5-8-9(12(10)27(23,24)25)3-2-4-11(8)26(20,21)22/h2-6H,1H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19)
InChIKeyGSZJIXIOQHPMNQ-UHFFFAOYSA-N
XLogP2.22
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
CID 58879252
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-5-(methylamino)benzenesulfonic acid
CID 23532452
2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline
CID 136651150
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid
CID 88871968
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942
CID 131883295
CID 131883295
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20621160
2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 159563675

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid (CID 58879255) is 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid is Cc1nc(Cl)nc(Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n1.
What is the InChIKey of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid?
The InChIKey is GSZJIXIOQHPMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O6S2/c1-7-16-13(15)19-14(17-7)18-10-6-5-8-9(12(10)27(23,24)25)3-2-4-11(8)26(20,21)22/h2-6H,1H3,(H,20,21,22)(H,23,24,25)(H,16,17,18,19).
What are the key properties of 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid?
2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid has a molecular weight of 430.85 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 58879255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).