(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H17N5O — CID 98341302

IUPAC(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1nnnc1-c1cccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H17N5O/c1-21-15(18-19-20-21)12-3-2-4-13(9-12)17-16(22)14-8-10-5-6-11(14)7-10/h2-6,9-11,14H,7-8H2,1H3,(H,17,22)/t10-,11-,14-/m0/s1
InChIKeyPLJBJVMEAQMFOO-MJVIPROJSA-N
MW295.35 g/mol
LogP2.03
Rot. Bonds3

About (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98341302) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98341302
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCn1nnnc1-c1cccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C16H17N5O/c1-21-15(18-19-20-21)12-3-2-4-13(9-12)17-16(22)14-8-10-5-6-11(14)7-10/h2-6,9-11,14H,7-8H2,1H3,(H,17,22)/t10-,11-,14-/m0/s1
InChIKeyPLJBJVMEAQMFOO-MJVIPROJSA-N
XLogP2.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 51317920
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(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98140080
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CID 119276450
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
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(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 26124952
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
1-hydroxy-N-[3-(1-methyltetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
CID 110907120
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
1-N-[3-(1-methyltetrazol-5-yl)phenyl]-3-N-phenylpiperidine-1,3-dicarboxamide
CID 47033241
(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98341302) is (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cn1nnnc1-c1cccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PLJBJVMEAQMFOO-MJVIPROJSA-N. The full InChI is InChI=1S/C16H17N5O/c1-21-15(18-19-20-21)12-3-2-4-13(9-12)17-16(22)14-8-10-5-6-11(14)7-10/h2-6,9-11,14H,7-8H2,1H3,(H,17,22)/t10-,11-,14-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98341302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).