3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H18N4S — CID 126827285

IUPAC3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCC2C[C@H]3C=C[C@@H]2C3)nnc1-c1cccnc1
InChIInChI=1S/C16H18N4S/c1-20-15(13-3-2-6-17-9-13)18-19-16(20)21-10-14-8-11-4-5-12(14)7-11/h2-6,9,11-12,14H,7-8,10H2,1H3/t11-,12+,14?/m0/s1
InChIKeyJDSUBNOATFJXTC-KTYPHDMWSA-N
MW298.41 g/mol
LogP3.18
Rot. Bonds4

About 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 126827285) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID126827285
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCC2C[C@H]3C=C[C@@H]2C3)nnc1-c1cccnc1
InChIInChI=1S/C16H18N4S/c1-20-15(13-3-2-6-17-9-13)18-19-16(20)21-10-14-8-11-4-5-12(14)7-11/h2-6,9,11-12,14H,7-8,10H2,1H3/t11-,12+,14?/m0/s1
InChIKeyJDSUBNOATFJXTC-KTYPHDMWSA-N
XLogP3.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
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CID 864779
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
3-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)pyridine
CID 18726700
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 126827285) is 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCC2C[C@H]3C=C[C@@H]2C3)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JDSUBNOATFJXTC-KTYPHDMWSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20-15(13-3-2-6-17-9-13)18-19-16(20)21-10-14-8-11-4-5-12(14)7-11/h2-6,9,11-12,14H,7-8,10H2,1H3/t11-,12+,14?/m0/s1.
What are the key properties of 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 298.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 126827285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).