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

C10H10ClN5O3S — CID 20658967

IUPAC2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2nc(N)nc(Cl)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10ClN5O3S/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10/h2-4H,1H3,(H,17,18,19)(H3,12,13,14,15,16)
InChIKeyGONNKSBHBZUQST-UHFFFAOYSA-N
MW315.74 g/mol
LogP1.41
Rot. Bonds3

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

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid (PubChem CID 20658967) has the molecular formula C10H10ClN5O3S and a molecular weight of 315.74 g/mol. Its IUPAC name is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
PubChem CID20658967
Molecular FormulaC10H10ClN5O3S
Molecular Weight315.74 g/mol
Exact Mass315.02
IUPAC Name2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2nc(N)nc(Cl)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10ClN5O3S/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10/h2-4H,1H3,(H,17,18,19)(H3,12,13,14,15,16)
InChIKeyGONNKSBHBZUQST-UHFFFAOYSA-N
XLogP1.41
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid (CID 20658967) is 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid is Cc1ccc(Nc2nc(N)nc(Cl)n2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid?
The InChIKey is GONNKSBHBZUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O3S/c1-5-2-3-6(7(4-5)20(17,18)19)13-10-15-8(11)14-9(12)16-10/h2-4H,1H3,(H,17,18,19)(H3,12,13,14,15,16).
What are the key properties of 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid?
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid has a molecular weight of 315.74 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 20658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).