6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

C7H7N7O2S — CID 104604941

IUPAC6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCn1ncnc1Sc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N7O2S/c1-13-7(11-3-12-13)17-6-4(14(15)16)5(8)9-2-10-6/h2-3H,1H3,(H2,8,9,10)
InChIKeyJWOWZBSZVBFNQE-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.25
Rot. Bonds3

About 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine

6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 104604941) has the molecular formula C7H7N7O2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
PubChem CID104604941
Molecular FormulaC7H7N7O2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCn1ncnc1Sc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N7O2S/c1-13-7(11-3-12-13)17-6-4(14(15)16)5(8)9-2-10-6/h2-3H,1H3,(H2,8,9,10)
InChIKeyJWOWZBSZVBFNQE-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

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazin-2-amine
CID 102989027
5-nitro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
CID 112724176
5-nitro-6-(1,2,4-thiadiazol-5-ylsulfanyl)pyrimidin-4-amine
CID 80894310
6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889307
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
4-chloro-5-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 104603371
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 80929075
6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
CID 3564117
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine (CID 104604941) is 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is Cn1ncnc1Sc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is JWOWZBSZVBFNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O2S/c1-13-7(11-3-12-13)17-6-4(14(15)16)5(8)9-2-10-6/h2-3H,1H3,(H2,8,9,10).
What are the key properties of 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine?
6-[(2-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 6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 104604941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).