5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile

C15H11N7S — CID 133492984

IUPAC5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESC=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1ccccn1
InChIInChI=1S/C15H11N7S/c1-2-7-22-14(12-5-3-4-6-17-12)20-21-15(22)23-13-10-18-11(8-16)9-19-13/h2-6,9-10H,1,7H2
InChIKeyGUWBBGAOFGMJDQ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.34
Rot. Bonds5

About 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile

5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 133492984) has the molecular formula C15H11N7S and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID133492984
Molecular FormulaC15H11N7S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESC=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1ccccn1
InChIInChI=1S/C15H11N7S/c1-2-7-22-14(12-5-3-4-6-17-12)20-21-15(22)23-13-10-18-11(8-16)9-19-13/h2-6,9-10H,1,7H2
InChIKeyGUWBBGAOFGMJDQ-UHFFFAOYSA-N
XLogP2.34
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492994
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492975
4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420956
2-ethyl-4-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 133404754
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
CID 78840249
5-chloro-6-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 99134664
3-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420913
N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914
4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 2001440
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429

Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (CID 133492984) is 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is C=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1ccccn1.
What is the InChIKey of 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is GUWBBGAOFGMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7S/c1-2-7-22-14(12-5-3-4-6-17-12)20-21-15(22)23-13-10-18-11(8-16)9-19-13/h2-6,9-10H,1,7H2.
What are the key properties of 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 321.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).