2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile

C7H4IN5S — CID 178041178

IUPAC2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(I)cc2ncnn12
InChIInChI=1S/C7H4IN5S/c8-5-3-6-10-4-11-13(6)7(12-5)14-2-1-9/h3-4H,2H2
InChIKeyCGBHNCBWEDSSHT-UHFFFAOYSA-N
MW317.12 g/mol
LogP1.34
Rot. Bonds2

About 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile

2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile (PubChem CID 178041178) has the molecular formula C7H4IN5S and a molecular weight of 317.12 g/mol. Its IUPAC name is 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
PubChem CID178041178
Molecular FormulaC7H4IN5S
Molecular Weight317.12 g/mol
Exact Mass316.92
IUPAC Name2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(I)cc2ncnn12
InChIInChI=1S/C7H4IN5S/c8-5-3-6-10-4-11-13(6)7(12-5)14-2-1-9/h3-4H,2H2
InChIKeyCGBHNCBWEDSSHT-UHFFFAOYSA-N
XLogP1.34
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile (CID 178041178) is 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile is N#CCSc1nc(I)cc2ncnn12.
What is the InChIKey of 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
The InChIKey is CGBHNCBWEDSSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4IN5S/c8-5-3-6-10-4-11-13(6)7(12-5)14-2-1-9/h3-4H,2H2.
What are the key properties of 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile?
2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile has a molecular weight of 317.12 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-iodo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 178041178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).