2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol

C16H15N5O2S — CID 4219483

IUPAC2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol
SMILESCc1ccc(O)c(C(CSc2nnnn2-c2ccccc2)=NO)c1
InChIInChI=1S/C16H15N5O2S/c1-11-7-8-15(22)13(9-11)14(18-23)10-24-16-17-19-20-21(16)12-5-3-2-4-6-12/h2-9,22-23H,10H2,1H3
InChIKeyGMMMUHCOUPRABX-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.65
Rot. Bonds5

About 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol

2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol (PubChem CID 4219483) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol.

Molecular Properties

Compound Name2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol
PubChem CID4219483
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol
SMILESCc1ccc(O)c(C(CSc2nnnn2-c2ccccc2)=NO)c1
InChIInChI=1S/C16H15N5O2S/c1-11-7-8-15(22)13(9-11)14(18-23)10-24-16-17-19-20-21(16)12-5-3-2-4-6-12/h2-9,22-23H,10H2,1H3
InChIKeyGMMMUHCOUPRABX-UHFFFAOYSA-N
XLogP2.65
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731400
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
1-(2,5-dimethylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 2649844

Frequently Asked Questions

What is the IUPAC name of 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol?
The IUPAC name of 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol (CID 4219483) is 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol.
What is the SMILES notation for 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol?
The canonical SMILES for 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol is Cc1ccc(O)c(C(CSc2nnnn2-c2ccccc2)=NO)c1.
What is the InChIKey of 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol?
The InChIKey is GMMMUHCOUPRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-11-7-8-15(22)13(9-11)14(18-23)10-24-16-17-19-20-21(16)12-5-3-2-4-6-12/h2-9,22-23H,10H2,1H3.
What are the key properties of 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol?
2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol has a molecular weight of 341.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-hydroxy-C-[(1-phenyltetrazol-5-yl)sulfanylmethyl]carbonimidoyl]-4-methylphenol is sourced from PubChem (CID 4219483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).