3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline

C12H17N5OS — CID 79822172

IUPAC3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1OC
InChIInChI=1S/C12H17N5OS/c1-3-6-17-12(14-15-16-17)8-19-11-5-4-9(13)7-10(11)18-2/h4-5,7H,3,6,8,13H2,1-2H3
InChIKeyZQEBSHDDTSOMRA-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.97
Rot. Bonds6

About 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline

3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 79822172) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID79822172
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCCCn1nnnc1CSc1ccc(N)cc1OC
InChIInChI=1S/C12H17N5OS/c1-3-6-17-12(14-15-16-17)8-19-11-5-4-9(13)7-10(11)18-2/h4-5,7H,3,6,8,13H2,1-2H3
InChIKeyZQEBSHDDTSOMRA-UHFFFAOYSA-N
XLogP1.97
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 43299209
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
3-methoxy-4-[(1-methylpyrazol-3-yl)methylsulfanyl]aniline
CID 82866952
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
CID 79829816
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
4-[(1-propyltetrazol-5-yl)methylsulfanyl]phenol
CID 60864055
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
CID 79823301

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline (CID 79822172) is 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is CCCn1nnnc1CSc1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is ZQEBSHDDTSOMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-6-17-12(14-15-16-17)8-19-11-5-4-9(13)7-10(11)18-2/h4-5,7H,3,6,8,13H2,1-2H3.
What are the key properties of 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline?
3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 279.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79822172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).