4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline

C12H11ClN6S2 — CID 18708789

IUPAC4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnnc2Sc2ncc(Cl)s2)cc1
InChIInChI=1S/C12H11ClN6S2/c1-18(2)8-3-5-9(6-4-8)19-11(15-16-17-19)21-12-14-7-10(13)20-12/h3-7H,1-2H3
InChIKeyJTMVDZDFSRHLHI-UHFFFAOYSA-N
MW338.85 g/mol
LogP2.99
Rot. Bonds4

About 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline

4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline (PubChem CID 18708789) has the molecular formula C12H11ClN6S2 and a molecular weight of 338.85 g/mol. Its IUPAC name is 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline
PubChem CID18708789
Molecular FormulaC12H11ClN6S2
Molecular Weight338.85 g/mol
Exact Mass338.02
IUPAC Name4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nnnc2Sc2ncc(Cl)s2)cc1
InChIInChI=1S/C12H11ClN6S2/c1-18(2)8-3-5-9(6-4-8)19-11(15-16-17-19)21-12-14-7-10(13)20-12/h3-7H,1-2H3
InChIKeyJTMVDZDFSRHLHI-UHFFFAOYSA-N
XLogP2.99
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline (CID 18708789) is 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2nnnc2Sc2ncc(Cl)s2)cc1.
What is the InChIKey of 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline?
The InChIKey is JTMVDZDFSRHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6S2/c1-18(2)8-3-5-9(6-4-8)19-11(15-16-17-19)21-12-14-7-10(13)20-12/h3-7H,1-2H3.
What are the key properties of 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline?
4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline has a molecular weight of 338.85 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 18708789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).