4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline

C13H13N5O2S — CID 66350648

IUPAC4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline
SMILESCOc1cc(N)c(-c2nnnn2-c2ccsc2)cc1OC
InChIInChI=1S/C13H13N5O2S/c1-19-11-5-9(10(14)6-12(11)20-2)13-15-16-17-18(13)8-3-4-21-7-8/h3-7H,14H2,1-2H3
InChIKeyYGTPMZJQNPENCP-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.99
Rot. Bonds4

About 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline

4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline (PubChem CID 66350648) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline
PubChem CID66350648
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline
SMILESCOc1cc(N)c(-c2nnnn2-c2ccsc2)cc1OC
InChIInChI=1S/C13H13N5O2S/c1-19-11-5-9(10(14)6-12(11)20-2)13-15-16-17-18(13)8-3-4-21-7-8/h3-7H,14H2,1-2H3
InChIKeyYGTPMZJQNPENCP-UHFFFAOYSA-N
XLogP1.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline?
The IUPAC name of 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline (CID 66350648) is 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline is COc1cc(N)c(-c2nnnn2-c2ccsc2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline?
The InChIKey is YGTPMZJQNPENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-19-11-5-9(10(14)6-12(11)20-2)13-15-16-17-18(13)8-3-4-21-7-8/h3-7H,14H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline?
4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline has a molecular weight of 303.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(1-thiophen-3-yltetrazol-5-yl)aniline is sourced from PubChem (CID 66350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).