N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane

C9H16N4 — CID 142875433

IUPACN-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane
SMILESC=Nn1cnnc1/C=C\CC.CC
InChIInChI=1S/C7H10N4.C2H6/c1-3-4-5-7-10-9-6-11(7)8-2;1-2/h4-6H,2-3H2,1H3;1-2H3/b5-4-;
InChIKeyGNURFXSRPDIEAQ-MKWAYWHRSA-N
MW180.25 g/mol
LogP2.19
Rot. Bonds3

About N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane

N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane (PubChem CID 142875433) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane.

Molecular Properties

Compound NameN-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane
PubChem CID142875433
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane
SMILESC=Nn1cnnc1/C=C\CC.CC
InChIInChI=1S/C7H10N4.C2H6/c1-3-4-5-7-10-9-6-11(7)8-2;1-2/h4-6H,2-3H2,1H3;1-2H3/b5-4-;
InChIKeyGNURFXSRPDIEAQ-MKWAYWHRSA-N
XLogP2.19
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-but-1-enyl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134468907
1-Methyl-3-prop-2-enyl-1,2,4-triazole
CID 53833144
5-hex-1-enyl-1H-1,2,4-triazole
CID 54111576
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
5-ethenyl-1-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1,2,4-triazole
CID 88558971
1-methyl-5-[(Z)-prop-1-enyl]-1,2,4-triazole
CID 117607455
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 129215715
N-[3-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 130434098
(Z)-N-ethyl-1-(5-ethyl-1,2,4-triazol-1-yl)but-2-en-1-imine
CID 132109342

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane?
The IUPAC name of N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane (CID 142875433) is N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane.
What is the SMILES notation for N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane?
The canonical SMILES for N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane is C=Nn1cnnc1/C=C\CC.CC.
What is the InChIKey of N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane?
The InChIKey is GNURFXSRPDIEAQ-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H10N4.C2H6/c1-3-4-5-7-10-9-6-11(7)8-2;1-2/h4-6H,2-3H2,1H3;1-2H3/b5-4-;.
What are the key properties of N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane?
N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane has a molecular weight of 180.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-but-1-enyl]-1,2,4-triazol-4-yl]methanimine;ethane is sourced from PubChem (CID 142875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).