6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde

C7H5N5S — CID 19023654

IUPAC6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde
SMILESS=Cc1cc(-n2cncn2)ncn1
InChIInChI=1S/C7H5N5S/c13-2-6-1-7(10-4-9-6)12-5-8-3-11-12/h1-5H
InChIKeyJDBDOZKXVMNKKI-UHFFFAOYSA-N
MW191.22 g/mol
LogP0.41
Rot. Bonds2

About 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde

6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde (PubChem CID 19023654) has the molecular formula C7H5N5S and a molecular weight of 191.22 g/mol. Its IUPAC name is 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde.

Molecular Properties

Compound Name6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde
PubChem CID19023654
Molecular FormulaC7H5N5S
Molecular Weight191.22 g/mol
Exact Mass191.03
IUPAC Name6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde
SMILESS=Cc1cc(-n2cncn2)ncn1
InChIInChI=1S/C7H5N5S/c13-2-6-1-7(10-4-9-6)12-5-8-3-11-12/h1-5H
InChIKeyJDBDOZKXVMNKKI-UHFFFAOYSA-N
XLogP0.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 59333372
N-cyclopropyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941701
4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
CID 58917217
N-cyclohexyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941768
4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 123757404
N-cyclohexyl-N-methyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155941765
4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 61257447
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626672
5-chloro-4-(chloromethyl)-2-(1,2,4-triazol-1-yl)pyridine
CID 114921142
2-(2-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]acetamide
CID 71805433
2-chloro-5-(1,2,4-triazol-1-yl)pyrazine
CID 77231195
N-[2-(4-fluorophenyl)ethyl]-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 155942152

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde?
The IUPAC name of 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde (CID 19023654) is 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde.
What is the SMILES notation for 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde?
The canonical SMILES for 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde is S=Cc1cc(-n2cncn2)ncn1.
What is the InChIKey of 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde?
The InChIKey is JDBDOZKXVMNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5S/c13-2-6-1-7(10-4-9-6)12-5-8-3-11-12/h1-5H.
What are the key properties of 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde?
6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde has a molecular weight of 191.22 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-1-yl)pyrimidine-4-carbothialdehyde is sourced from PubChem (CID 19023654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).