3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole

C12H18N6O2S — CID 17371609

IUPAC3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C
InChIInChI=1S/C12H18N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,4-5,8H2,1-3H3
InChIKeyRUOZIMGDGZTEPY-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.67
Rot. Bonds7

About 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole

3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole (PubChem CID 17371609) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
PubChem CID17371609
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C
InChIInChI=1S/C12H18N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,4-5,8H2,1-3H3
InChIKeyRUOZIMGDGZTEPY-UHFFFAOYSA-N
XLogP2.67
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
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'}

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Related Compounds

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CID 176393205
CID 176393205
CID 176393228
CID 176393228
CID 176393281
CID 176393281
CID 176393302
CID 176393302
CID 176393375
CID 176393375
CID 2821305
CID 2821305
CID 19616292
CID 19616292
CID 88839275
CID 88839275
CID 88840014
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CID 88840542
CID 88840542

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole (CID 17371609) is 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole is CCCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole?
The InChIKey is RUOZIMGDGZTEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole?
3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole has a molecular weight of 310.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 17371609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).