1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole

C11H18ClN7 — CID 113374610

IUPAC1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(CCCCl)nn1
InChIInChI=1S/C11H18ClN7/c1-2-3-7-19-11(14-15-17-19)9-18-8-10(13-16-18)5-4-6-12/h8H,2-7,9H2,1H3
InChIKeyWPRWNQLFMCTBRN-UHFFFAOYSA-N
MW283.77 g/mol
LogP1.28
Rot. Bonds8

About 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole

1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole (PubChem CID 113374610) has the molecular formula C11H18ClN7 and a molecular weight of 283.77 g/mol. Its IUPAC name is 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole
PubChem CID113374610
Molecular FormulaC11H18ClN7
Molecular Weight283.77 g/mol
Exact Mass283.13
IUPAC Name1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1Cn1cc(CCCCl)nn1
InChIInChI=1S/C11H18ClN7/c1-2-3-7-19-11(14-15-17-19)9-18-8-10(13-16-18)5-4-6-12/h8H,2-7,9H2,1H3
InChIKeyWPRWNQLFMCTBRN-UHFFFAOYSA-N
XLogP1.28
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-butyltetrazol-5-yl)methyl]triazol-4-amine
CID 79530668
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]ethanol
CID 81445118
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62582142
1-butyl-5-propyltetrazole
CID 69032145
2-methoxy-N-[[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66204818
1-benzyl-4-pentyltriazole
CID 71590860
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole
CID 100663911
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
CID 106869397
1-pentyl-5-[(1-pentyltetrazol-5-yl)methyl]tetrazole
CID 67260727

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole (CID 113374610) is 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole is CCCCn1nnnc1Cn1cc(CCCCl)nn1.
What is the InChIKey of 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole?
The InChIKey is WPRWNQLFMCTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN7/c1-2-3-7-19-11(14-15-17-19)9-18-8-10(13-16-18)5-4-6-12/h8H,2-7,9H2,1H3.
What are the key properties of 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole?
1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole has a molecular weight of 283.77 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]tetrazole is sourced from PubChem (CID 113374610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).