4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole

C9H13N5S3 — CID 13061965

IUPAC4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole
SMILESCc1csc(SCCCSc2nnnn2C)n1
InChIInChI=1S/C9H13N5S3/c1-7-6-17-9(10-7)16-5-3-4-15-8-11-12-13-14(8)2/h6H,3-5H2,1-2H3
InChIKeyBRKVIMNTRXQWPS-UHFFFAOYSA-N
MW287.44 g/mol
LogP2.25
Rot. Bonds6

About 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole

4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole (PubChem CID 13061965) has the molecular formula C9H13N5S3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole
PubChem CID13061965
Molecular FormulaC9H13N5S3
Molecular Weight287.44 g/mol
Exact Mass287.03
IUPAC Name4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole
SMILESCc1csc(SCCCSc2nnnn2C)n1
InChIInChI=1S/C9H13N5S3/c1-7-6-17-9(10-7)16-5-3-4-15-8-11-12-13-14(8)2/h6H,3-5H2,1-2H3
InChIKeyBRKVIMNTRXQWPS-UHFFFAOYSA-N
XLogP2.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole (CID 13061965) is 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole is Cc1csc(SCCCSc2nnnn2C)n1.
What is the InChIKey of 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole?
The InChIKey is BRKVIMNTRXQWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S3/c1-7-6-17-9(10-7)16-5-3-4-15-8-11-12-13-14(8)2/h6H,3-5H2,1-2H3.
What are the key properties of 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole?
4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole has a molecular weight of 287.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 13061965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).