4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole

C9H13N3 — CID 145065427

IUPAC4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole
SMILESC=Cc1nn(C)nc1/C=C\CC
InChIInChI=1S/C9H13N3/c1-4-6-7-9-8(5-2)10-12(3)11-9/h5-7H,2,4H2,1,3H3/b7-6-
InChIKeyHQOPVZUPNFHNAH-SREVYHEPSA-N
MW163.22 g/mol
LogP1.88
Rot. Bonds3

About 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole

4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole (PubChem CID 145065427) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole.

Molecular Properties

Compound Name4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole
PubChem CID145065427
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole
SMILESC=Cc1nn(C)nc1/C=C\CC
InChIInChI=1S/C9H13N3/c1-4-6-7-9-8(5-2)10-12(3)11-9/h5-7H,2,4H2,1,3H3/b7-6-
InChIKeyHQOPVZUPNFHNAH-SREVYHEPSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole?
The IUPAC name of 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole (CID 145065427) is 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole.
What is the SMILES notation for 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole?
The canonical SMILES for 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole is C=Cc1nn(C)nc1/C=C\CC.
What is the InChIKey of 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole?
The InChIKey is HQOPVZUPNFHNAH-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-6-7-9-8(5-2)10-12(3)11-9/h5-7H,2,4H2,1,3H3/b7-6-.
What are the key properties of 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole?
4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole has a molecular weight of 163.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-1-enyl]-5-ethenyl-2-methyltriazole is sourced from PubChem (CID 145065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).