4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C9H11Cl2N3OS — CID 40749469

IUPAC4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC[C@H]2CC2(Cl)Cl)n1C1CC1
InChIInChI=1S/C9H11Cl2N3OS/c10-9(11)3-5(9)4-16-8-13-12-7(15)14(8)6-1-2-6/h5-6H,1-4H2,(H,12,15)/t5-/m1/s1
InChIKeyDGFFBSFDBUOLTH-RXMQYKEDSA-N
MW280.18 g/mol
LogP2.19
Rot. Bonds4

About 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 40749469) has the molecular formula C9H11Cl2N3OS and a molecular weight of 280.18 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID40749469
Molecular FormulaC9H11Cl2N3OS
Molecular Weight280.18 g/mol
Exact Mass279.00
IUPAC Name4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC[C@H]2CC2(Cl)Cl)n1C1CC1
InChIInChI=1S/C9H11Cl2N3OS/c10-9(11)3-5(9)4-16-8-13-12-7(15)14(8)6-1-2-6/h5-6H,1-4H2,(H,12,15)/t5-/m1/s1
InChIKeyDGFFBSFDBUOLTH-RXMQYKEDSA-N
XLogP2.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 40749469) is 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SC[C@H]2CC2(Cl)Cl)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is DGFFBSFDBUOLTH-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11Cl2N3OS/c10-9(11)3-5(9)4-16-8-13-12-7(15)14(8)6-1-2-6/h5-6H,1-4H2,(H,12,15)/t5-/m1/s1.
What are the key properties of 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 280.18 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 40749469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).