3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid

C19H32N10O3S — CID 130365063

IUPAC3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid
SMILESCC(C)(C)N(C(Cc1cn[nH]n1)C(Cc1cn[nH]n1)(Cc1cn[nH]n1)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C19H32N10O3S/c1-17(2,3)29(18(4,5)6)16(7-13-10-20-26-23-13)19(33(30,31)32,8-14-11-21-27-24-14)9-15-12-22-28-25-15/h10-12,16H,7-9H2,1-6H3,(H,20,23,26)(H,21,24,27)(H,22,25,28)(H,30,31,32)
InChIKeyVENXZLROZBIWPL-UHFFFAOYSA-N
MW480.60 g/mol
LogP0.96
Rot. Bonds9

About 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid

3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid (PubChem CID 130365063) has the molecular formula C19H32N10O3S and a molecular weight of 480.60 g/mol. Its IUPAC name is 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid
PubChem CID130365063
Molecular FormulaC19H32N10O3S
Molecular Weight480.60 g/mol
Exact Mass480.24
IUPAC Name3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid
SMILESCC(C)(C)N(C(Cc1cn[nH]n1)C(Cc1cn[nH]n1)(Cc1cn[nH]n1)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C19H32N10O3S/c1-17(2,3)29(18(4,5)6)16(7-13-10-20-26-23-13)19(33(30,31)32,8-14-11-21-27-24-14)9-15-12-22-28-25-15/h10-12,16H,7-9H2,1-6H3,(H,20,23,26)(H,21,24,27)(H,22,25,28)(H,30,31,32)
InChIKeyVENXZLROZBIWPL-UHFFFAOYSA-N
XLogP0.96
TPSA182.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid?
The IUPAC name of 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid (CID 130365063) is 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid.
What is the SMILES notation for 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid?
The canonical SMILES for 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid is CC(C)(C)N(C(Cc1cn[nH]n1)C(Cc1cn[nH]n1)(Cc1cn[nH]n1)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid?
The InChIKey is VENXZLROZBIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N10O3S/c1-17(2,3)29(18(4,5)6)16(7-13-10-20-26-23-13)19(33(30,31)32,8-14-11-21-27-24-14)9-15-12-22-28-25-15/h10-12,16H,7-9H2,1-6H3,(H,20,23,26)(H,21,24,27)(H,22,25,28)(H,30,31,32).
What are the key properties of 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid?
3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid has a molecular weight of 480.60 g/mol, XLogP of 0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ditert-butylamino)-1,4-bis(2H-triazol-4-yl)-2-(2H-triazol-4-ylmethyl)butane-2-sulfonic acid is sourced from PubChem (CID 130365063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).