(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride

C9H13ClN4 — CID 89209555

IUPAC(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C\c1nnc(C(C)C)n1C
InChIInChI=1S/C9H13ClN4/c1-6(2)9-13-12-8(14(9)3)5-4-7(10)11/h4-6,11H,1-3H3/b5-4-,11-7-
InChIKeyRJRLMHKQCAJMSZ-NADIVGJRSA-N
MW212.68 g/mol
LogP2.17
Rot. Bonds3

About (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride

(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride (PubChem CID 89209555) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride
PubChem CID89209555
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C\c1nnc(C(C)C)n1C
InChIInChI=1S/C9H13ClN4/c1-6(2)9-13-12-8(14(9)3)5-4-7(10)11/h4-6,11H,1-3H3/b5-4-,11-7-
InChIKeyRJRLMHKQCAJMSZ-NADIVGJRSA-N
XLogP2.17
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
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)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride (CID 89209555) is (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride is [H]/N=C(Cl)/C=C\c1nnc(C(C)C)n1C.
What is the InChIKey of (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride?
The InChIKey is RJRLMHKQCAJMSZ-NADIVGJRSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-6(2)9-13-12-8(14(9)3)5-4-7(10)11/h4-6,11H,1-3H3/b5-4-,11-7-.
What are the key properties of (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride?
(Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride has a molecular weight of 212.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)prop-2-enimidoyl chloride is sourced from PubChem (CID 89209555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).