1-butyltriazole

C6H11N3 — CID 11446322

IUPAC1-butyltriazole
SMILESCCCCn1ccnn1
InChIInChI=1S/C6H11N3/c1-2-3-5-9-6-4-7-8-9/h4,6H,2-3,5H2,1H3
InChIKeyWVKQECDSKDGQDQ-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds3

About 1-butyltriazole

1-butyltriazole (PubChem CID 11446322) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-butyltriazole.

Molecular Properties

Compound Name1-butyltriazole
PubChem CID11446322
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name1-butyltriazole
SMILESCCCCn1ccnn1
InChIInChI=1S/C6H11N3/c1-2-3-5-9-6-4-7-8-9/h4,6H,2-3,5H2,1H3
InChIKeyWVKQECDSKDGQDQ-UHFFFAOYSA-N
XLogP1.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1H-1,2,3-triazole
CID 140119
1-ethenyl-1H-1,2,3-triazole
CID 11309474
1-cyclohexyl-1H-1,2,3-triazole
CID 21258657
2-(1H-1,2,3-Triazol-1-yl)ethanamine
CID 22561972
3-(1H-1,2,3-Triazol-1-yl)propanenitrile
CID 15568554
1H-1,2,3-Triazole-1-acetonitrile
CID 18002315
1-methyl-5-(tributylstannyl)-1H-1,2,3-triazole
CID 22609826
1-(2-bromoethyl)-1H-1,2,3-triazole
CID 25139710
4-bromo-1-(2-methylpropyl)-1H-1,2,3-triazole
CID 72218162
4-(1H-1,2,3-triazol-1-yl)butan-1-amine
CID 75355685
4-iodo-1-(propan-2-yl)-1H-1,2,3-triazole
CID 126684262
1-(3-Iodoprop-2-ynyl)triazole
CID 497112

Frequently Asked Questions

What is the IUPAC name of 1-butyltriazole?
The IUPAC name of 1-butyltriazole (CID 11446322) is 1-butyltriazole.
What is the SMILES notation for 1-butyltriazole?
The canonical SMILES for 1-butyltriazole is CCCCn1ccnn1.
What is the InChIKey of 1-butyltriazole?
The InChIKey is WVKQECDSKDGQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-2-3-5-9-6-4-7-8-9/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-butyltriazole?
1-butyltriazole has a molecular weight of 125.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyltriazole is sourced from PubChem (CID 11446322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).