4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol

C14H11N5O3S — CID 836732

IUPAC4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O3S/c20-13-7-6-12(19(21)22)8-10(13)9-23-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8,20H,9H2
InChIKeyRTRMUAMTMGCKOT-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.57
Rot. Bonds5

About 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol

4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol (PubChem CID 836732) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol
PubChem CID836732
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H11N5O3S/c20-13-7-6-12(19(21)22)8-10(13)9-23-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8,20H,9H2
InChIKeyRTRMUAMTMGCKOT-UHFFFAOYSA-N
XLogP2.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol?
The IUPAC name of 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol (CID 836732) is 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol?
The canonical SMILES for 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol is O=[N+]([O-])c1ccc(O)c(CSc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol?
The InChIKey is RTRMUAMTMGCKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-13-7-6-12(19(21)22)8-10(13)9-23-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8,20H,9H2.
What are the key properties of 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol?
4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol has a molecular weight of 329.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol is sourced from PubChem (CID 836732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).