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

C12H16N6O2S — CID 17298614

IUPAC3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C
InChIInChI=1S/C12H16N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyUYOVVQRMMKDPKG-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.44
Rot. Bonds7

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

3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17298614) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
PubChem CID17298614
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C
InChIInChI=1S/C12H16N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyUYOVVQRMMKDPKG-UHFFFAOYSA-N
XLogP2.44
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole (CID 17298614) is 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1C(C)C.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is UYOVVQRMMKDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-4-5-17-11(9(2)3)14-15-12(17)21-8-16-7-10(6-13-16)18(19)20/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of 3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
3-[(4-nitropyrazol-1-yl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 308.37 g/mol, XLogP of 2.44, 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-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).