ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole

C13H27N3 — CID 143134178

IUPACethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole
SMILESC/C=C\c1nnn(C)c1CCC.CC.CC
InChIInChI=1S/C9H15N3.2C2H6/c1-4-6-8-9(7-5-2)12(3)11-10-8;2*1-2/h4,6H,5,7H2,1-3H3;2*1-2H3/b6-4-;;
InChIKeyCNBMZZWPZOTLGI-XFUGJFOESA-N
MW225.38 g/mol
LogP3.85
Rot. Bonds3

About ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole

ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole (PubChem CID 143134178) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole.

Molecular Properties

Compound Nameethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole
PubChem CID143134178
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Nameethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole
SMILESC/C=C\c1nnn(C)c1CCC.CC.CC
InChIInChI=1S/C9H15N3.2C2H6/c1-4-6-8-9(7-5-2)12(3)11-10-8;2*1-2/h4,6H,5,7H2,1-3H3;2*1-2H3/b6-4-;;
InChIKeyCNBMZZWPZOTLGI-XFUGJFOESA-N
XLogP3.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole?
The IUPAC name of ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole (CID 143134178) is ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole.
What is the SMILES notation for ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole?
The canonical SMILES for ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole is C/C=C\c1nnn(C)c1CCC.CC.CC.
What is the InChIKey of ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole?
The InChIKey is CNBMZZWPZOTLGI-XFUGJFOESA-N. The full InChI is InChI=1S/C9H15N3.2C2H6/c1-4-6-8-9(7-5-2)12(3)11-10-8;2*1-2/h4,6H,5,7H2,1-3H3;2*1-2H3/b6-4-;;.
What are the key properties of ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole?
ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole has a molecular weight of 225.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[(Z)-prop-1-enyl]-5-propyltriazole is sourced from PubChem (CID 143134178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).