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

C14H10N6S2 — CID 133492975

IUPAC5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESC=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1cccs1
InChIInChI=1S/C14H10N6S2/c1-2-5-20-13(11-4-3-6-21-11)18-19-14(20)22-12-9-16-10(7-15)8-17-12/h2-4,6,8-9H,1,5H2
InChIKeyNVBVUOBAAJVFLS-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.01
Rot. Bonds5

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

5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 133492975) has the molecular formula C14H10N6S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID133492975
Molecular FormulaC14H10N6S2
Molecular Weight326.41 g/mol
Exact Mass326.04
IUPAC Name5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESC=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1cccs1
InChIInChI=1S/C14H10N6S2/c1-2-5-20-13(11-4-3-6-21-11)18-19-14(20)22-12-9-16-10(7-15)8-17-12/h2-4,6,8-9H,1,5H2
InChIKeyNVBVUOBAAJVFLS-UHFFFAOYSA-N
XLogP3.01
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.01
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-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492984
2-methylsulfanyl-7-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133444025
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
5-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492994
3-tert-butyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133494786
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1192946
N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725627
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
CID 78840249
N-(5-cyano-2-morpholin-4-ylpyrimidin-4-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 25020953
N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 78827118
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120

Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile (CID 133492975) is 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is C=CCn1c(Sc2cnc(C#N)cn2)nnc1-c1cccs1.
What is the InChIKey of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is NVBVUOBAAJVFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6S2/c1-2-5-20-13(11-4-3-6-21-11)18-19-14(20)22-12-9-16-10(7-15)8-17-12/h2-4,6,8-9H,1,5H2.
What are the key properties of 5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile?
5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 326.41 g/mol, XLogP of 3.01, 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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133492975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).