4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole

C11H17BrN6 — CID 113482860

IUPAC4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole
SMILESCCCn1ncnc1Cn1cc(C(Br)CC)nn1
InChIInChI=1S/C11H17BrN6/c1-3-5-18-11(13-8-14-18)7-17-6-10(15-16-17)9(12)4-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyITFLUNQOEHFYRG-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.17
Rot. Bonds6

About 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole

4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole (PubChem CID 113482860) has the molecular formula C11H17BrN6 and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole
PubChem CID113482860
Molecular FormulaC11H17BrN6
Molecular Weight313.20 g/mol
Exact Mass312.07
IUPAC Name4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole
SMILESCCCn1ncnc1Cn1cc(C(Br)CC)nn1
InChIInChI=1S/C11H17BrN6/c1-3-5-18-11(13-8-14-18)7-17-6-10(15-16-17)9(12)4-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyITFLUNQOEHFYRG-UHFFFAOYSA-N
XLogP2.17
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]acetic acid
CID 107461773
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106228558
4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
2-amino-N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]methyl]acetamide
CID 114778203
4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole
CID 113482888
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine
CID 102878747
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412254
2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80668114
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-one
CID 116618362
2-methyl-N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194216

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole?
The IUPAC name of 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole (CID 113482860) is 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole is CCCn1ncnc1Cn1cc(C(Br)CC)nn1.
What is the InChIKey of 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole?
The InChIKey is ITFLUNQOEHFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN6/c1-3-5-18-11(13-8-14-18)7-17-6-10(15-16-17)9(12)4-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole?
4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole has a molecular weight of 313.20 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole is sourced from PubChem (CID 113482860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).