3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine

C9H13ClN6S2 — CID 18707729

IUPAC3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1nnnc1Sc1ncc(Cl)s1
InChIInChI=1S/C9H13ClN6S2/c1-15(2)4-3-5-16-8(12-13-14-16)18-9-11-6-7(10)17-9/h6H,3-5H2,1-2H3
InChIKeyZONONRFULSLHJO-UHFFFAOYSA-N
MW304.83 g/mol
LogP1.89
Rot. Bonds6

About 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine

3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 18707729) has the molecular formula C9H13ClN6S2 and a molecular weight of 304.83 g/mol. Its IUPAC name is 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID18707729
Molecular FormulaC9H13ClN6S2
Molecular Weight304.83 g/mol
Exact Mass304.03
IUPAC Name3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1nnnc1Sc1ncc(Cl)s1
InChIInChI=1S/C9H13ClN6S2/c1-15(2)4-3-5-16-8(12-13-14-16)18-9-11-6-7(10)17-9/h6H,3-5H2,1-2H3
InChIKeyZONONRFULSLHJO-UHFFFAOYSA-N
XLogP1.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine (CID 18707729) is 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCn1nnnc1Sc1ncc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is ZONONRFULSLHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6S2/c1-15(2)4-3-5-16-8(12-13-14-16)18-9-11-6-7(10)17-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 304.83 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 18707729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).