2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile

C7H4N6S — CID 107551304

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H4N6S/c8-3-5-1-2-9-6(12-5)14-7-10-4-11-13-7/h1-2,4H,(H,10,11,13)
InChIKeyBETRMOGPYHOYLQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.62
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile

2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile (PubChem CID 107551304) has the molecular formula C7H4N6S and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile
PubChem CID107551304
Molecular FormulaC7H4N6S
Molecular Weight204.22 g/mol
Exact Mass204.02
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H4N6S/c8-3-5-1-2-9-6(12-5)14-7-10-4-11-13-7/h1-2,4H,(H,10,11,13)
InChIKeyBETRMOGPYHOYLQ-UHFFFAOYSA-N
XLogP0.62
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile (CID 107551304) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile is N#Cc1ccnc(Sc2ncn[nH]2)n1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile?
The InChIKey is BETRMOGPYHOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N6S/c8-3-5-1-2-9-6(12-5)14-7-10-4-11-13-7/h1-2,4H,(H,10,11,13).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile?
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile has a molecular weight of 204.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).