2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine

C11H8N6O2S2 — CID 133467749

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESCn1c(Sc2ncc([N+](=O)[O-])cn2)nnc1-c1cccs1
InChIInChI=1S/C11H8N6O2S2/c1-16-9(8-3-2-4-20-8)14-15-11(16)21-10-12-5-7(6-13-10)17(18)19/h2-6H,1H3
InChIKeySXDQMBYXJJZZKF-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.39
Rot. Bonds4

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

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (PubChem CID 133467749) has the molecular formula C11H8N6O2S2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
PubChem CID133467749
Molecular FormulaC11H8N6O2S2
Molecular Weight320.36 g/mol
Exact Mass320.02
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
SMILESCn1c(Sc2ncc([N+](=O)[O-])cn2)nnc1-c1cccs1
InChIInChI=1S/C11H8N6O2S2/c1-16-9(8-3-2-4-20-8)14-15-11(16)21-10-12-5-7(6-13-10)17(18)19/h2-6H,1H3
InChIKeySXDQMBYXJJZZKF-UHFFFAOYSA-N
XLogP2.39
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
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

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-5-nitropyrimidine
CID 133467455
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitropyrimidine
CID 133466943
4,5-dibromo-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707672
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
ethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enoate
CID 126809023
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine (CID 133467749) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is Cn1c(Sc2ncc([N+](=O)[O-])cn2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
The InChIKey is SXDQMBYXJJZZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2S2/c1-16-9(8-3-2-4-20-8)14-15-11(16)21-10-12-5-7(6-13-10)17(18)19/h2-6H,1H3.
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine has a molecular weight of 320.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 133467749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).