5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole

C7H10BrN3S — CID 65013425

IUPAC5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESBrCC1(CSc2ncn[nH]2)CC1
InChIInChI=1S/C7H10BrN3S/c8-3-7(1-2-7)4-12-6-9-5-10-11-6/h5H,1-4H2,(H,9,10,11)
InChIKeyBHFUVDHSBLBXTJ-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.07
Rot. Bonds4

About 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole

5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 65013425) has the molecular formula C7H10BrN3S and a molecular weight of 248.15 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID65013425
Molecular FormulaC7H10BrN3S
Molecular Weight248.15 g/mol
Exact Mass246.98
IUPAC Name5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESBrCC1(CSc2ncn[nH]2)CC1
InChIInChI=1S/C7H10BrN3S/c8-3-7(1-2-7)4-12-6-9-5-10-11-6/h5H,1-4H2,(H,9,10,11)
InChIKeyBHFUVDHSBLBXTJ-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole (CID 65013425) is 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole is BrCC1(CSc2ncn[nH]2)CC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BHFUVDHSBLBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3S/c8-3-7(1-2-7)4-12-6-9-5-10-11-6/h5H,1-4H2,(H,9,10,11).
What are the key properties of 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 248.15 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 65013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).