4-bromo-2-(cyclopropylmethyl)-5-methyltriazole

C7H10BrN3 — CID 123671689

IUPAC4-bromo-2-(cyclopropylmethyl)-5-methyltriazole
SMILESCc1nn(CC2CC2)nc1Br
InChIInChI=1S/C7H10BrN3/c1-5-7(8)10-11(9-5)4-6-2-3-6/h6H,2-4H2,1H3
InChIKeyJWANVDPFAKFAIB-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.76
Rot. Bonds2

About 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole

4-bromo-2-(cyclopropylmethyl)-5-methyltriazole (PubChem CID 123671689) has the molecular formula C7H10BrN3 and a molecular weight of 216.08 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-methyltriazole
PubChem CID123671689
Molecular FormulaC7H10BrN3
Molecular Weight216.08 g/mol
Exact Mass215.01
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-methyltriazole
SMILESCc1nn(CC2CC2)nc1Br
InChIInChI=1S/C7H10BrN3/c1-5-7(8)10-11(9-5)4-6-2-3-6/h6H,2-4H2,1H3
InChIKeyJWANVDPFAKFAIB-UHFFFAOYSA-N
XLogP1.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole (CID 123671689) is 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole is Cc1nn(CC2CC2)nc1Br.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole?
The InChIKey is JWANVDPFAKFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3/c1-5-7(8)10-11(9-5)4-6-2-3-6/h6H,2-4H2,1H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole?
4-bromo-2-(cyclopropylmethyl)-5-methyltriazole has a molecular weight of 216.08 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-methyltriazole is sourced from PubChem (CID 123671689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).