3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine

C7H7N7O2S — CID 134998779

IUPAC3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine
SMILESCSc1nncc(Nc2[nH]ncc2[N+](=O)[O-])n1
InChIInChI=1S/C7H7N7O2S/c1-17-7-11-5(3-9-13-7)10-6-4(14(15)16)2-8-12-6/h2-3H,1H3,(H2,8,10,11,12,13)
InChIKeyNHKDPVYITMGQQS-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.97
Rot. Bonds4

About 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine

3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine (PubChem CID 134998779) has the molecular formula C7H7N7O2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine
PubChem CID134998779
Molecular FormulaC7H7N7O2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine
SMILESCSc1nncc(Nc2[nH]ncc2[N+](=O)[O-])n1
InChIInChI=1S/C7H7N7O2S/c1-17-7-11-5(3-9-13-7)10-6-4(14(15)16)2-8-12-6/h2-3H,1H3,(H2,8,10,11,12,13)
InChIKeyNHKDPVYITMGQQS-UHFFFAOYSA-N
XLogP0.97
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-3-amine
CID 11367757
N-cyclopropyl-5-nitro-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 25583641
6-hydrazinyl-N-(1-methylpyrazol-3-yl)-5-nitropyrimidin-4-amine
CID 80929846
2-chloro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 106193160
2-hydrazinyl-N-(1-methylpyrazol-3-yl)-5-nitropyrimidin-4-amine
CID 108146573
N-(1-ethylpyrazol-3-yl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 114250765
N-(1-ethylpyrazol-3-yl)-2-hydrazinyl-5-nitropyrimidin-4-amine
CID 114250767
2-[(4-Amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 133369418
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133468058

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine (CID 134998779) is 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine is CSc1nncc(Nc2[nH]ncc2[N+](=O)[O-])n1.
What is the InChIKey of 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine?
The InChIKey is NHKDPVYITMGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O2S/c1-17-7-11-5(3-9-13-7)10-6-4(14(15)16)2-8-12-6/h2-3H,1H3,(H2,8,10,11,12,13).
What are the key properties of 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine?
3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine has a molecular weight of 253.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 134998779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).