(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine

C11H17N5 — CID 147748989

IUPAC(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
SMILESC/C=C\C(=N/C)c1n[nH]c(C2CCNC2)n1
InChIInChI=1S/C11H17N5/c1-3-4-9(12-2)11-14-10(15-16-11)8-5-6-13-7-8/h3-4,8,13H,5-7H2,1-2H3,(H,14,15,16)/b4-3-,12-9+
InChIKeyHBVDZWZFTWIAMY-CVTZKADISA-N
MW219.29 g/mol
LogP0.88
Rot. Bonds3

About (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine

(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine (PubChem CID 147748989) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
PubChem CID147748989
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine
SMILESC/C=C\C(=N/C)c1n[nH]c(C2CCNC2)n1
InChIInChI=1S/C11H17N5/c1-3-4-9(12-2)11-14-10(15-16-11)8-5-6-13-7-8/h3-4,8,13H,5-7H2,1-2H3,(H,14,15,16)/b4-3-,12-9+
InChIKeyHBVDZWZFTWIAMY-CVTZKADISA-N
XLogP0.88
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The IUPAC name of (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine (CID 147748989) is (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine is C/C=C\C(=N/C)c1n[nH]c(C2CCNC2)n1.
What is the InChIKey of (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
The InChIKey is HBVDZWZFTWIAMY-CVTZKADISA-N. The full InChI is InChI=1S/C11H17N5/c1-3-4-9(12-2)11-14-10(15-16-11)8-5-6-13-7-8/h3-4,8,13H,5-7H2,1-2H3,(H,14,15,16)/b4-3-,12-9+.
What are the key properties of (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine?
(Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine has a molecular weight of 219.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-1-(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)but-2-en-1-imine is sourced from PubChem (CID 147748989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).