3-(3-bromopropyl)-4-methyl-1,2,4-triazole

C6H10BrN3 — CID 130876613

IUPAC3-(3-bromopropyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCCBr
InChIInChI=1S/C6H10BrN3/c1-10-5-8-9-6(10)3-2-4-7/h5H,2-4H2,1H3
InChIKeyKZMQQTXUPOKLIF-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-bromopropyl)-4-methyl-1,2,4-triazole

3-(3-bromopropyl)-4-methyl-1,2,4-triazole (PubChem CID 130876613) has the molecular formula C6H10BrN3 and a molecular weight of 204.07 g/mol. Its IUPAC name is 3-(3-bromopropyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromopropyl)-4-methyl-1,2,4-triazole
PubChem CID130876613
Molecular FormulaC6H10BrN3
Molecular Weight204.07 g/mol
Exact Mass203.01
IUPAC Name3-(3-bromopropyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CCCBr
InChIInChI=1S/C6H10BrN3/c1-10-5-8-9-6(10)3-2-4-7/h5H,2-4H2,1H3
InChIKeyKZMQQTXUPOKLIF-UHFFFAOYSA-N
XLogP1.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(5-methylhexyl)-1,2,4-triazole
CID 121323792
3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
CID 63330175
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
N',N'-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 63332293
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82469730
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213668
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 63330192
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromopropyl)-4-methyl-1,2,4-triazole (CID 130876613) is 3-(3-bromopropyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromopropyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromopropyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-4-methyl-1,2,4-triazole?
The InChIKey is KZMQQTXUPOKLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3/c1-10-5-8-9-6(10)3-2-4-7/h5H,2-4H2,1H3.
What are the key properties of 3-(3-bromopropyl)-4-methyl-1,2,4-triazole?
3-(3-bromopropyl)-4-methyl-1,2,4-triazole has a molecular weight of 204.07 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 130876613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).