(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C14H15N5OS — CID 98156294

IUPAC(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H15N5OS/c20-16-12-9-6-7-10(8-9)13(12)21-14-15-17-18-19(14)11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8H2/b16-12+/t9-,10-,13+/m0/s1
InChIKeyFUCFEBMZPXQBHJ-SVKNUGRGSA-N
MW301.38 g/mol
LogP2.38
Rot. Bonds3

About (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 98156294) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID98156294
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H15N5OS/c20-16-12-9-6-7-10(8-9)13(12)21-14-15-17-18-19(14)11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8H2/b16-12+/t9-,10-,13+/m0/s1
InChIKeyFUCFEBMZPXQBHJ-SVKNUGRGSA-N
XLogP2.38
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 98156294) is (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1Sc1nnnn1-c1ccccc1.
What is the InChIKey of (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is FUCFEBMZPXQBHJ-SVKNUGRGSA-N. The full InChI is InChI=1S/C14H15N5OS/c20-16-12-9-6-7-10(8-9)13(12)21-14-15-17-18-19(14)11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8H2/b16-12+/t9-,10-,13+/m0/s1.
What are the key properties of (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 301.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 98156294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).