5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

C15H15N5S — CID 43302280

IUPAC5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(SCc2nnnn2-c2ccccc2)c(N)c1
InChIInChI=1S/C15H15N5S/c1-11-7-8-14(13(16)9-11)21-10-15-17-18-19-20(15)12-5-3-2-4-6-12/h2-9H,10,16H2,1H3
InChIKeyWXMRFEHUJUCBDQ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.85
Rot. Bonds4

About 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline

5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (PubChem CID 43302280) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
PubChem CID43302280
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(SCc2nnnn2-c2ccccc2)c(N)c1
InChIInChI=1S/C15H15N5S/c1-11-7-8-14(13(16)9-11)21-10-15-17-18-19-20(15)12-5-3-2-4-6-12/h2-9H,10,16H2,1H3
InChIKeyWXMRFEHUJUCBDQ-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

3-methyl-4-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302821
N-(2-fluoro-5-methylphenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405666
3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43304469
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
N-[4-(carbamoylamino)phenyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55523727
(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 55979304
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
CID 51217205
3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 27713898

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline (CID 43302280) is 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is Cc1ccc(SCc2nnnn2-c2ccccc2)c(N)c1.
What is the InChIKey of 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WXMRFEHUJUCBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-11-7-8-14(13(16)9-11)21-10-15-17-18-19-20(15)12-5-3-2-4-6-12/h2-9H,10,16H2,1H3.
What are the key properties of 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline?
5-methyl-2-[(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 5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43302280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).