2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

C7H7N7O2S — CID 56761364

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCn1cnnc1Sc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C7H7N7O2S/c1-13-3-10-12-7(13)17-6-9-2-4(14(15)16)5(8)11-6/h2-3H,1H3,(H2,8,9,11)
InChIKeyHBHVYTXIQJPOLX-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.25
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 56761364) has the molecular formula C7H7N7O2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
PubChem CID56761364
Molecular FormulaC7H7N7O2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCn1cnnc1Sc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C7H7N7O2S/c1-13-3-10-12-7(13)17-6-9-2-4(14(15)16)5(8)11-6/h2-3H,1H3,(H2,8,9,11)
InChIKeyHBHVYTXIQJPOLX-UHFFFAOYSA-N
XLogP0.25
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (CID 56761364) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is Cn1cnnc1Sc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is HBHVYTXIQJPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O2S/c1-13-3-10-12-7(13)17-6-9-2-4(14(15)16)5(8)11-6/h2-3H,1H3,(H2,8,9,11).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 253.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 56761364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).