3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

C15H15N5S — CID 43302821

IUPAC3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H15N5S/c1-11-9-12(16)7-8-14(11)21-10-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,10,16H2,1H3
InChIKeyUBBSCCRXAIFRHP-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.85
Rot. Bonds4

About 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43302821) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43302821
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCc1nnnn1-c1ccccc1
InChIInChI=1S/C15H15N5S/c1-11-9-12(16)7-8-14(11)21-10-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,10,16H2,1H3
InChIKeyUBBSCCRXAIFRHP-UHFFFAOYSA-N
XLogP2.85
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302280
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43304469
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
2-(1-phenyltetrazol-5-yl)ethanamine
CID 64981210
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872
3-(5-ethyltetrazol-1-yl)aniline
CID 43424026

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (CID 43302821) is 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is Cc1cc(N)ccc1SCc1nnnn1-c1ccccc1.
What is the InChIKey of 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is UBBSCCRXAIFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-9-12(16)7-8-14(11)21-10-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-9H,10,16H2,1H3.
What are the key properties of 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline has a molecular weight of 297.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43302821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).