2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

C9H13N5O2S3 — CID 18707657

IUPAC2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCCCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H13N5O2S3/c1-3-4-5-14-12-8(11-13-14)18-9-10-6-7(17-9)19(2,15)16/h6H,3-5H2,1-2H3
InChIKeyAXPFUZPTBIYTHN-UHFFFAOYSA-N
MW319.44 g/mol
LogP1.48
Rot. Bonds6

About 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (PubChem CID 18707657) has the molecular formula C9H13N5O2S3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
PubChem CID18707657
Molecular FormulaC9H13N5O2S3
Molecular Weight319.44 g/mol
Exact Mass319.02
IUPAC Name2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCCCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H13N5O2S3/c1-3-4-5-14-12-8(11-13-14)18-9-10-6-7(17-9)19(2,15)16/h6H,3-5H2,1-2H3
InChIKeyAXPFUZPTBIYTHN-UHFFFAOYSA-N
XLogP1.48
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (CID 18707657) is 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is CCCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The InChIKey is AXPFUZPTBIYTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S3/c1-3-4-5-14-12-8(11-13-14)18-9-10-6-7(17-9)19(2,15)16/h6H,3-5H2,1-2H3.
What are the key properties of 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole has a molecular weight of 319.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18707657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).