N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine

C9H14N4 — CID 137413514

IUPACN-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
SMILESC=Nc1nc(C(C)C)nn1/C=C\C
InChIInChI=1S/C9H14N4/c1-5-6-13-9(10-4)11-8(12-13)7(2)3/h5-7H,4H2,1-3H3/b6-5-
InChIKeySMCFZEYVOQKOHQ-WAYWQWQTSA-N
MW178.24 g/mol
LogP2.22
Rot. Bonds3

About N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine

N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine (PubChem CID 137413514) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine.

Molecular Properties

Compound NameN-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
PubChem CID137413514
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC NameN-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
SMILESC=Nc1nc(C(C)C)nn1/C=C\C
InChIInChI=1S/C9H14N4/c1-5-6-13-9(10-4)11-8(12-13)7(2)3/h5-7H,4H2,1-3H3/b6-5-
InChIKeySMCFZEYVOQKOHQ-WAYWQWQTSA-N
XLogP2.22
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
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 N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine?
The IUPAC name of N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine (CID 137413514) is N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine.
What is the SMILES notation for N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine?
The canonical SMILES for N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine is C=Nc1nc(C(C)C)nn1/C=C\C.
What is the InChIKey of N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine?
The InChIKey is SMCFZEYVOQKOHQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H14N4/c1-5-6-13-9(10-4)11-8(12-13)7(2)3/h5-7H,4H2,1-3H3/b6-5-.
What are the key properties of N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine?
N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine has a molecular weight of 178.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine is sourced from PubChem (CID 137413514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).