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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Related Compounds

5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 133324022
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazin-2-amine
CID 80664204
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
CID 136678356
3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
CID 1259470

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).