1-(4-azidobutyl)-4-(2-methylpropyl)triazole

C10H18N6 — CID 174868893

IUPAC1-(4-azidobutyl)-4-(2-methylpropyl)triazole
SMILESCC(C)Cc1cn(CCCCN=[N+]=[N-])nn1
InChIInChI=1S/C10H18N6/c1-9(2)7-10-8-16(15-13-10)6-4-3-5-12-14-11/h8-9H,3-7H2,1-2H3
InChIKeyRFJKZKFIRJGDQD-UHFFFAOYSA-N
MW222.30 g/mol
LogP2.57
Rot. Bonds7

About 1-(4-azidobutyl)-4-(2-methylpropyl)triazole

1-(4-azidobutyl)-4-(2-methylpropyl)triazole (PubChem CID 174868893) has the molecular formula C10H18N6 and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-(4-azidobutyl)-4-(2-methylpropyl)triazole.

Molecular Properties

Compound Name1-(4-azidobutyl)-4-(2-methylpropyl)triazole
PubChem CID174868893
Molecular FormulaC10H18N6
Molecular Weight222.30 g/mol
Exact Mass222.16
IUPAC Name1-(4-azidobutyl)-4-(2-methylpropyl)triazole
SMILESCC(C)Cc1cn(CCCCN=[N+]=[N-])nn1
InChIInChI=1S/C10H18N6/c1-9(2)7-10-8-16(15-13-10)6-4-3-5-12-14-11/h8-9H,3-7H2,1-2H3
InChIKeyRFJKZKFIRJGDQD-UHFFFAOYSA-N
XLogP2.57
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropyl)-1-propyltriazole
CID 89029688
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
CID 159992831
1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
CID 178008150
1-[3-(3,3-dimethylbutoxy)propyl]-4-(2-methylpropyl)triazole
CID 177117041
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
CID 160995329
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
4-(2-methylpropyl)-1-[2-[[4-[2-[4-(2-methylpropyl)triazol-1-yl]ethoxymethyl]cyclohexyl]methoxy]ethyl]triazole
CID 118041103
3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
CID 161298374
1-[2-[4-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethyl]cyclohexyl]ethyl]-4-(2-methylpropyl)triazole
CID 122660041

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-4-(2-methylpropyl)triazole?
The IUPAC name of 1-(4-azidobutyl)-4-(2-methylpropyl)triazole (CID 174868893) is 1-(4-azidobutyl)-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-(4-azidobutyl)-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-(4-azidobutyl)-4-(2-methylpropyl)triazole is CC(C)Cc1cn(CCCCN=[N+]=[N-])nn1.
What is the InChIKey of 1-(4-azidobutyl)-4-(2-methylpropyl)triazole?
The InChIKey is RFJKZKFIRJGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6/c1-9(2)7-10-8-16(15-13-10)6-4-3-5-12-14-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(4-azidobutyl)-4-(2-methylpropyl)triazole?
1-(4-azidobutyl)-4-(2-methylpropyl)triazole has a molecular weight of 222.30 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-4-(2-methylpropyl)triazole is sourced from PubChem (CID 174868893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).