3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole

C14H23N3 — CID 167258040

IUPAC3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC/C=C\c1nnc(C(C)CCCC)n1/C=C\C
InChIInChI=1S/C14H23N3/c1-5-8-10-12(4)14-16-15-13(9-6-2)17(14)11-7-3/h6-7,9,11-12H,5,8,10H2,1-4H3/b9-6-,11-7-
InChIKeyWEKBZXCOGAPWKI-TVBMFEEWSA-N
MW233.36 g/mol
LogP4.10
Rot. Bonds6

About 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole

3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole (PubChem CID 167258040) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole
PubChem CID167258040
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole
SMILESC/C=C\c1nnc(C(C)CCCC)n1/C=C\C
InChIInChI=1S/C14H23N3/c1-5-8-10-12(4)14-16-15-13(9-6-2)17(14)11-7-3/h6-7,9,11-12H,5,8,10H2,1-4H3/b9-6-,11-7-
InChIKeyWEKBZXCOGAPWKI-TVBMFEEWSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole?
The IUPAC name of 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole (CID 167258040) is 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole?
The canonical SMILES for 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole is C/C=C\c1nnc(C(C)CCCC)n1/C=C\C.
What is the InChIKey of 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole?
The InChIKey is WEKBZXCOGAPWKI-TVBMFEEWSA-N. The full InChI is InChI=1S/C14H23N3/c1-5-8-10-12(4)14-16-15-13(9-6-2)17(14)11-7-3/h6-7,9,11-12H,5,8,10H2,1-4H3/b9-6-,11-7-.
What are the key properties of 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole?
3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole has a molecular weight of 233.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 167258040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).